1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol

C17H27NOS — CID 70682153

IUPAC1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
SMILESCc1cc(C)cc(SCC(O)CN2CCCCCC2)c1
InChIInChI=1S/C17H27NOS/c1-14-9-15(2)11-17(10-14)20-13-16(19)12-18-7-5-3-4-6-8-18/h9-11,16,19H,3-8,12-13H2,1-2H3
InChIKeyNHCUSGUUEUJVQA-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.63
Rot. Bonds5

About 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol

1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol (PubChem CID 70682153) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
PubChem CID70682153
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
SMILESCc1cc(C)cc(SCC(O)CN2CCCCCC2)c1
InChIInChI=1S/C17H27NOS/c1-14-9-15(2)11-17(10-14)20-13-16(19)12-18-7-5-3-4-6-8-18/h9-11,16,19H,3-8,12-13H2,1-2H3
InChIKeyNHCUSGUUEUJVQA-UHFFFAOYSA-N
XLogP3.63
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol (CID 70682153) is 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol is Cc1cc(C)cc(SCC(O)CN2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol?
The InChIKey is NHCUSGUUEUJVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-14-9-15(2)11-17(10-14)20-13-16(19)12-18-7-5-3-4-6-8-18/h9-11,16,19H,3-8,12-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol?
1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol has a molecular weight of 293.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70682153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).