(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one

C18H26BrFO2S — CID 58082751

IUPAC(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one
SMILESCC(=O)C(C)(C)[C@](C)(C[S@](=O)C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C18H26BrFO2S/c1-12(21)17(5,6)18(7,11-23(22)16(2,3)4)14-10-13(19)8-9-15(14)20/h8-10H,11H2,1-7H3/t18-,23+/m1/s1
InChIKeyJSJDNRSUMJYSCX-JPYJTQIMSA-N
MW405.37 g/mol
LogP5.01
Rot. Bonds5

About (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one

(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one (PubChem CID 58082751) has the molecular formula C18H26BrFO2S and a molecular weight of 405.37 g/mol. Its IUPAC name is (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one.

Molecular Properties

Compound Name(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one
PubChem CID58082751
Molecular FormulaC18H26BrFO2S
Molecular Weight405.37 g/mol
Exact Mass404.08
IUPAC Name(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one
SMILESCC(=O)C(C)(C)[C@](C)(C[S@](=O)C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C18H26BrFO2S/c1-12(21)17(5,6)18(7,11-23(22)16(2,3)4)14-10-13(19)8-9-15(14)20/h8-10H,11H2,1-7H3/t18-,23+/m1/s1
InChIKeyJSJDNRSUMJYSCX-JPYJTQIMSA-N
XLogP5.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol
CID 58563006
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
CID 115235320
(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
CID 147537603
2-(5-bromo-2-fluorophenyl)-N,2-dimethylpropanehydrazide
CID 116845964
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687592
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropan-2-ol
CID 115137230
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide
CID 161276210
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223587

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one?
The IUPAC name of (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one (CID 58082751) is (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one.
What is the SMILES notation for (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one?
The canonical SMILES for (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one is CC(=O)C(C)(C)[C@](C)(C[S@](=O)C(C)(C)C)c1cc(Br)ccc1F.
What is the InChIKey of (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one?
The InChIKey is JSJDNRSUMJYSCX-JPYJTQIMSA-N. The full InChI is InChI=1S/C18H26BrFO2S/c1-12(21)17(5,6)18(7,11-23(22)16(2,3)4)14-10-13(19)8-9-15(14)20/h8-10H,11H2,1-7H3/t18-,23+/m1/s1.
What are the key properties of (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one?
(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one has a molecular weight of 405.37 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one is sourced from PubChem (CID 58082751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).