2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one

C18H25BrO2S — CID 15046040

IUPAC2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one
SMILESCCCC(Br)(C(=O)C1CCCCC1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25BrO2S/c1-3-13-18(19,17(20)15-7-5-4-6-8-15)22(21)16-11-9-14(2)10-12-16/h9-12,15H,3-8,13H2,1-2H3
InChIKeyZVBQTMUVFVLTIU-UHFFFAOYSA-N
MW385.37 g/mol
LogP5.14
Rot. Bonds6

About 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one

2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one (PubChem CID 15046040) has the molecular formula C18H25BrO2S and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one.

Molecular Properties

Compound Name2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one
PubChem CID15046040
Molecular FormulaC18H25BrO2S
Molecular Weight385.37 g/mol
Exact Mass384.08
IUPAC Name2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one
SMILESCCCC(Br)(C(=O)C1CCCCC1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25BrO2S/c1-3-13-18(19,17(20)15-7-5-4-6-8-15)22(21)16-11-9-14(2)10-12-16/h9-12,15H,3-8,13H2,1-2H3
InChIKeyZVBQTMUVFVLTIU-UHFFFAOYSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-cyclohexyl-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 152662603
N-[(1R)-1-(4-methylphenyl)propyl]cyclohexanecarboxamide
CID 92675793
1-cycloheptyl-2-(4-methylphenyl)ethanone
CID 62589073
1-cyclooctyl-2-(4-methylphenyl)ethanone
CID 65018872
N-[1-(4-methylphenyl)propyl]cyclopentanecarboxamide
CID 6469111
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
CID 10642687
(2S)-2-hydroxy-2-[(1R)-1-(4-methylphenyl)sulfinylethyl]pentanamide
CID 102330116
butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene
CID 145386737
ethyl (2S)-5-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 102210057
(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one
CID 102516236
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one?
The IUPAC name of 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one (CID 15046040) is 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one.
What is the SMILES notation for 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one?
The canonical SMILES for 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one is CCCC(Br)(C(=O)C1CCCCC1)S(=O)c1ccc(C)cc1.
What is the InChIKey of 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one?
The InChIKey is ZVBQTMUVFVLTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO2S/c1-3-13-18(19,17(20)15-7-5-4-6-8-15)22(21)16-11-9-14(2)10-12-16/h9-12,15H,3-8,13H2,1-2H3.
What are the key properties of 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one?
2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one has a molecular weight of 385.37 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one is sourced from PubChem (CID 15046040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).