OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Tetrahydrothiophene

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 1 part per billion

General Information

Common Name: Tetrahydrothiophene
IUPAC Name: thiolane
Molecular Formula: C4H8S
SMILES: C1CCSC1
Inchi: 1S/C4H8S/c1-2-4-5-3-1/h1-4H2
Inchi Key: RAOIDOHSFRTOEL-UHFFFAOYSA-N
Cas No: 110-01-0

Functional Group

S-compounds

Drug Likeness

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

Cross References

PubChem: 1127
Zinc: ZINC1680812
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.17
Mass (g/mol) 88.035
Molar Refractivity 26.82
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -96.1
Boiling Point (°C@760.00mm Hg) 120
Vapor Pressure (mmHg@25.00 °C) 17.452
Vapor Density (Air =1) 3.04
Fraction Csp3 1.00
LogP 1.513
iLOGP 1.64
XLOGP3 1.36
WLOGP 1.51
MLOGP 1.42
ESOL Log S -1.24
ESOL Solubility (mg/ml) 5.03
ESOL Solubility (mol/l) 0.057
ESOL Class: esol_class Very soluble
Ali Log S -1.49
Ali Solubility (mg/ml) 2.83
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.00
Silicos-IT Solubility (mg/ml) 8.86
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.87
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.818
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.126
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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