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1,4-Dithiane-2,5-diol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,4-Dithiane-2,5-diol
IUPAC Name: 1,4-dithiane-2,5-diol
Molecular Formula: C4H8O2S2
SMILES: C1C(SCC(S1)O)O
Inchi: 1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
Inchi Key: YUIOPHXTILULQC-UHFFFAOYSA-N
Cas No: 40018-26-6

Functional Group

Alcohols
S-compounds

Drug Likeness

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

Cross References

PubChem: 98330
Zinc: ZINC3861334
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.24
Mass (g/mol) 151.997
Molar Refractivity 36.73
Net Charge
HBD 2
HBA 2
Rt Bonds 0
Rings 1
TPSA 91.06
Hetero Atoms 4
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 130.00 
Boiling Point (°C@760.00mm Hg) 360.87 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.103
iLOGP 0.96
XLOGP3 0.26
WLOGP 0.10
MLOGP -0.57
ESOL Log S -0.95
ESOL Solubility (mg/ml) 17.2
ESOL Solubility (mol/l) 0.113
ESOL Class: esol_class Very soluble
Ali Log S -1.73
Ali Solubility (mg/ml) 2.81
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw 0.42
Silicos-IT Solubility (mg/ml) 399
Silicos-IT Solubility (mol/l) 2.62
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.04
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.391
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.003
Carcinogenicity (Binary) 0
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