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2,4,6-Trithiaheptane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,4,6-Trithiaheptane
IUPAC Name: methylsulfanyl(methylsulfanylmethylsulfanyl)methane
Molecular Formula: C10H16O2
SMILES: CSCSCSC
Inchi: 1S/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3
Inchi Key: PQFOEUXAUYRCAY-UHFFFAOYSA-N
Cas No: 6540-86-9

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 399848
Zinc: ZINC1658753
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 153.994
Molar Refractivity 48.88
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 255.00 
Vapor Pressure (mmHg@25.00 °C) 0.115
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.361
iLOGP 2.48
XLOGP3 3.08
WLOGP 2.44
MLOGP 2.08
ESOL Log S -2.56
ESOL Solubility (mg/ml) 0.464
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.30
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.20
Silicos-IT Solubility (mg/ml) 1.07
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) -5.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.4
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.556
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