(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one

C17H24BrNOS — CID 42628572

IUPAC(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrNOS/c1-13-3-8-17(20)19(10-9-13)11-14(2)12-21-16-6-4-15(18)5-7-16/h4-7,13-14H,3,8-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyDPYCCRIWLCNQQZ-ZIAGYGMSSA-N
MW370.36 g/mol
LogP4.83
Rot. Bonds5

About (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one

(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one (PubChem CID 42628572) has the molecular formula C17H24BrNOS and a molecular weight of 370.36 g/mol. Its IUPAC name is (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one
PubChem CID42628572
Molecular FormulaC17H24BrNOS
Molecular Weight370.36 g/mol
Exact Mass369.08
IUPAC Name(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrNOS/c1-13-3-8-17(20)19(10-9-13)11-14(2)12-21-16-6-4-15(18)5-7-16/h4-7,13-14H,3,8-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyDPYCCRIWLCNQQZ-ZIAGYGMSSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.83
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
(5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
CID 24793508
5-Methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
CID 24793608
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-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
CID 42628573

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one?
The IUPAC name of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one (CID 42628572) is (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one.
What is the SMILES notation for (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one?
The canonical SMILES for (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one is C[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccc(Br)cc2)CC1.
What is the InChIKey of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one?
The InChIKey is DPYCCRIWLCNQQZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24BrNOS/c1-13-3-8-17(20)19(10-9-13)11-14(2)12-21-16-6-4-15(18)5-7-16/h4-7,13-14H,3,8-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one?
(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one has a molecular weight of 370.36 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one is sourced from PubChem (CID 42628572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).