1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol

C15H22ClNOS — CID 70694761

IUPAC1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol
SMILESOC(CSc1ccc(Cl)cc1)CN1CCCCCC1
InChIInChI=1S/C15H22ClNOS/c16-13-5-7-15(8-6-13)19-12-14(18)11-17-9-3-1-2-4-10-17/h5-8,14,18H,1-4,9-12H2
InChIKeyQSFIDHKPGKSPNL-UHFFFAOYSA-N
MW299.87 g/mol
LogP3.67
Rot. Bonds5

About 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol

1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol (PubChem CID 70694761) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol
PubChem CID70694761
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol
SMILESOC(CSc1ccc(Cl)cc1)CN1CCCCCC1
InChIInChI=1S/C15H22ClNOS/c16-13-5-7-15(8-6-13)19-12-14(18)11-17-9-3-1-2-4-10-17/h5-8,14,18H,1-4,9-12H2
InChIKeyQSFIDHKPGKSPNL-UHFFFAOYSA-N
XLogP3.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol (CID 70694761) is 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol is OC(CSc1ccc(Cl)cc1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol?
The InChIKey is QSFIDHKPGKSPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c16-13-5-7-15(8-6-13)19-12-14(18)11-17-9-3-1-2-4-10-17/h5-8,14,18H,1-4,9-12H2.
What are the key properties of 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol?
1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-2-ol has a molecular weight of 299.87 g/mol, XLogP of 3.67, 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-(4-chlorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70694761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).