2-Pentanethiol

Details

• Internal ID: a45d95df-8a03-4c3e-a62a-c03e776d1adc
• Taxonomy: Organosulfur compounds > Thiols > Alkylthiols
• IUPAC Name: pentane-2-thiol
• InChI: InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
• InChI Key: QUSTYFNPKBDELJ-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂S
• Molecular Weight: 104.22 g/mol
• Exact Mass: 104.06597156 g/mol
• Topological Polar Surface Area (TPSA): 1.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Pentane-2-thiol
• 2-Mercaptopentane
• 1-Methylbutanethiol
• sec-Amyl mercaptan
• FEMA No. 3792
• 2-Pentylthiol
• 529XY6M4QX
• Amyl mercaptan, sec-
• UNII-529XY6M4QX
• 2-PENTANETHIOL [FHFI]
• DTXSID00862827
• EINECS 218-224-4
• RefChem:88963
• DTXCID70811544
• QUSTYFNPKBDELJ-UHFFFAOYSA-N
• 2084-19-7
• MFCD00053516
• 2-mercapto pentane
• (+/-)-2-Pentanethiol
• SCHEMBL23736
• SCHEMBL23737
• 1-Methylbutyl hydrosulfide #
• SCHEMBL1222793
• SCHEMBL2801350
• SCHEMBL7761723
• SCHEMBL8010939
• SCHEMBL8015040
• SCHEMBL9021270
• SCHEMBL9021312
• SCHEMBL9268784
• CHEBI:173241
• AKOS009255896
• EBC-627302
• DB-000167
• NS00046580
• EN300-211446
• H43080
• F070734
• Q27260987
• 110503-18-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.6218	62.18%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.6593	65.93%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9614	96.14%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9713	97.13%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.9337	93.37%
CYP3A4 substrate	-	0.7870	78.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7083	70.83%
CYP3A4 inhibition	-	0.9673	96.73%
CYP2C9 inhibition	-	0.8391	83.91%
CYP2C19 inhibition	-	0.8155	81.55%
CYP2D6 inhibition	-	0.8642	86.42%
CYP1A2 inhibition	-	0.6120	61.20%
CYP2C8 inhibition	-	0.9963	99.63%
CYP inhibitory promiscuity	-	0.7228	72.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6583	65.83%
Eye corrosion	+	0.9434	94.34%
Eye irritation	+	0.9927	99.27%
Skin irritation	+	0.7407	74.07%
Skin corrosion	-	0.8707	87.07%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7927	79.27%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.8838	88.38%
skin sensitisation	+	0.9298	92.98%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5115	51.15%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.6440	64.40%
Acute Oral Toxicity (c)	III	0.4739	47.39%
Estrogen receptor binding	-	0.9199	91.99%
Androgen receptor binding	-	0.9421	94.21%
Thyroid receptor binding	-	0.8466	84.66%
Glucocorticoid receptor binding	-	0.9422	94.22%
Aromatase binding	-	0.9044	90.44%
PPAR gamma	-	0.9028	90.28%
Honey bee toxicity	-	0.9195	91.95%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9238	92.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.27%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	88.52%	93.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.26%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	86.17%	83.82%
CHEMBL2885	P07451	Carbonic anhydrase III	82.86%	87.45%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.84%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.32%	93.56%

Plants that contains it

• Psidium guajava

Cross-Links

• PubChem: 62424
• LOTUS: LTS0156576
• wikiData: Q27260987