2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone

C15H20ClNO3S — CID 56915889

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCCC(O)(CO)CC1
InChIInChI=1S/C15H20ClNO3S/c16-12-2-4-13(5-3-12)21-10-14(19)17-8-1-6-15(20,11-18)7-9-17/h2-5,18,20H,1,6-11H2
InChIKeyDOOGUBZEAWZBEB-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 56915889) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID56915889
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCCC(O)(CO)CC1
InChIInChI=1S/C15H20ClNO3S/c16-12-2-4-13(5-3-12)21-10-14(19)17-8-1-6-15(20,11-18)7-9-17/h2-5,18,20H,1,6-11H2
InChIKeyDOOGUBZEAWZBEB-UHFFFAOYSA-N
XLogP2.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone (CID 56915889) is 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone is O=C(CSc1ccc(Cl)cc1)N1CCCC(O)(CO)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is DOOGUBZEAWZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c16-12-2-4-13(5-3-12)21-10-14(19)17-8-1-6-15(20,11-18)7-9-17/h2-5,18,20H,1,6-11H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 329.85 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 56915889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).