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

C15H20BrNOS — CID 42628527

IUPAC(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one
SMILESC[C@H]1CCC(=O)N(CCSc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNOS/c1-12-2-7-15(18)17(9-8-12)10-11-19-14-5-3-13(16)4-6-14/h3-6,12H,2,7-11H2,1H3/t12-/m0/s1
InChIKeyDCVRODCJEIOMIC-LBPRGKRZSA-N
MW342.30 g/mol
LogP4.19
Rot. Bonds4

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

(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one (PubChem CID 42628527) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one
PubChem CID42628527
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC Name(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one
SMILESC[C@H]1CCC(=O)N(CCSc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNOS/c1-12-2-7-15(18)17(9-8-12)10-11-19-14-5-3-13(16)4-6-14/h3-6,12H,2,7-11H2,1H3/t12-/m0/s1
InChIKeyDCVRODCJEIOMIC-LBPRGKRZSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Bromo-phenylsulfanyl)-4-methyl-pentanoic acid cyanomethyl-amide
CID 22236170
4-[2-(4-Bromophenyl)sulfanylethyl]-1-methyl-1,4-diazepan-5-one
CID 16060990
4-[(2S)-1-(4-bromophenyl)sulfanyl-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one
CID 16060992
4-[2-(4-Bromophenyl)sulfanylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 16061002
(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789324
(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789366
5-Methyl-1-(2-phenylsulfanylethyl)azepan-2-one
CID 24789469
5-Tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one
CID 24793609
(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one
CID 42628571
(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one
CID 42628572
(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
CID 42628573
(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one
CID 42628574

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one?
The IUPAC name of (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one (CID 42628527) is (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one.
What is the SMILES notation for (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one?
The canonical SMILES for (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one is C[C@H]1CCC(=O)N(CCSc2ccc(Br)cc2)CC1.
What is the InChIKey of (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one?
The InChIKey is DCVRODCJEIOMIC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-12-2-7-15(18)17(9-8-12)10-11-19-14-5-3-13(16)4-6-14/h3-6,12H,2,7-11H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one?
(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one has a molecular weight of 342.30 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one is sourced from PubChem (CID 42628527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).