(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one

C14H18BrNO2S — CID 42628577

IUPAC(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one
SMILESO=C1CC[C@H](O)CCN1CCSc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2S/c15-11-1-4-13(5-2-11)19-10-9-16-8-7-12(17)3-6-14(16)18/h1-2,4-5,12,17H,3,6-10H2/t12-/m0/s1
InChIKeyTZHKWIHMXSBRGY-LBPRGKRZSA-N
MW344.27 g/mol
LogP2.91
Rot. Bonds4

About (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one

(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one (PubChem CID 42628577) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one.

Molecular Properties

Compound Name(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one
PubChem CID42628577
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one
SMILESO=C1CC[C@H](O)CCN1CCSc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2S/c15-11-1-4-13(5-2-11)19-10-9-16-8-7-12(17)3-6-14(16)18/h1-2,4-5,12,17H,3,6-10H2/t12-/m0/s1
InChIKeyTZHKWIHMXSBRGY-LBPRGKRZSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one?
The IUPAC name of (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one (CID 42628577) is (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one.
What is the SMILES notation for (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one?
The canonical SMILES for (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one is O=C1CC[C@H](O)CCN1CCSc1ccc(Br)cc1.
What is the InChIKey of (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one?
The InChIKey is TZHKWIHMXSBRGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-11-1-4-13(5-2-11)19-10-9-16-8-7-12(17)3-6-14(16)18/h1-2,4-5,12,17H,3,6-10H2/t12-/m0/s1.
What are the key properties of (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one?
(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one has a molecular weight of 344.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-hydroxyazepan-2-one is sourced from PubChem (CID 42628577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).