1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol

C15H23NOS — CID 70692715

IUPAC1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol
SMILESOC(CSc1ccccc1)CN1CCCCCC1
InChIInChI=1S/C15H23NOS/c17-14(12-16-10-6-1-2-7-11-16)13-18-15-8-4-3-5-9-15/h3-5,8-9,14,17H,1-2,6-7,10-13H2
InChIKeyVXQWBQSQVOZERA-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.02
Rot. Bonds5

About 1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol

1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol (PubChem CID 70692715) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol
PubChem CID70692715
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol
SMILESOC(CSc1ccccc1)CN1CCCCCC1
InChIInChI=1S/C15H23NOS/c17-14(12-16-10-6-1-2-7-11-16)13-18-15-8-4-3-5-9-15/h3-5,8-9,14,17H,1-2,6-7,10-13H2
InChIKeyVXQWBQSQVOZERA-UHFFFAOYSA-N
XLogP3.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Azepan-1-yl)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
CID 70682153
1-(Azepan-1-yl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 70684266
1-(Azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 70694761
1-Acetyl-4-[2-(phenylthio)ethyl]-1,4-diazepan-6-ol
CID 70750087
1-(4-Fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol
CID 70388861
Propan-2-ol, 1-phenylthio-3-(1-piperidyl)-
CID 566535
1-[Cyclohexyl-[2-(2-fluorophenyl)sulfanylethyl]amino]propan-2-ol
CID 60260459
2-[Ethyl-[2-(2-fluorophenyl)sulfanylethyl]amino]ethanol
CID 60346576
1-[2-(2-Fluorophenyl)sulfanylethyl]piperidin-3-ol
CID 60669594
1-[2-(4-Fluorophenyl)sulfanylethyl]piperidin-3-ol
CID 60669595
1-[2-(2-Fluorophenyl)sulfanylethyl]piperidin-4-ol
CID 60670251
1-[2-(4-Fluorophenyl)sulfanylethyl]piperidin-4-ol
CID 60670279

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol (CID 70692715) is 1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol is OC(CSc1ccccc1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol?
The InChIKey is VXQWBQSQVOZERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c17-14(12-16-10-6-1-2-7-11-16)13-18-15-8-4-3-5-9-15/h3-5,8-9,14,17H,1-2,6-7,10-13H2.
What are the key properties of 1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol?
1-(azepan-1-yl)-3-phenylsulfanylpropan-2-ol has a molecular weight of 265.42 g/mol, XLogP of 3.02, 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-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 70692715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).