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1-Pentanethiol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Threshold: 0.0004 mg/cu m

General Information

Common Name: 1-Pentanethiol
IUPAC Name: pentane-1-thiol
Molecular Formula: C5H12S
SMILES: CCCCCS
Inchi: 1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
Inchi Key: ZRKMQKLGEQPLNS-UHFFFAOYSA-N
Cas No: 110-66-7

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8067
Zinc: ZINC3860664
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 104.21
Mass (g/mol) 104.066
Molar Refractivity 34.08
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -76.11
Boiling Point (°C@760.00mm Hg) 126.00 to 127.00
Vapor Pressure (mmHg@25.00 °C) 13.8
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.106
iLOGP 2.12
XLOGP3 2.31
WLOGP 2.11
MLOGP 2.23
ESOL Log S -1.74
ESOL Solubility (mg/ml) 1.88
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -2.76
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.93
Silicos-IT Solubility (mg/ml) 1.24
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.023
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.237
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0