1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one

C15H19BrOS — CID 60644033

IUPAC1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one
SMILESCC(SC1CCCCC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrOS/c1-11(18-14-5-3-2-4-6-14)15(17)12-7-9-13(16)10-8-12/h7-11,14H,2-6H2,1H3
InChIKeyZSTSEEBYXDLIHE-UHFFFAOYSA-N
MW327.29 g/mol
LogP5.09
Rot. Bonds4

About 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one

1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one (PubChem CID 60644033) has the molecular formula C15H19BrOS and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one
PubChem CID60644033
Molecular FormulaC15H19BrOS
Molecular Weight327.29 g/mol
Exact Mass326.03
IUPAC Name1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one
SMILESCC(SC1CCCCC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrOS/c1-11(18-14-5-3-2-4-6-14)15(17)12-7-9-13(16)10-8-12/h7-11,14H,2-6H2,1H3
InChIKeyZSTSEEBYXDLIHE-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.29
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[4-[(2S)-2-cyclohexylsulfanylpropanoyl]phenyl]acetamide
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CID 82925938
2-cyclohexylsulfanyl-1-(2,4-difluorophenyl)propan-1-one
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1-(4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylpropan-1-one
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2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid
CID 67078059
(2S)-N-(4-acetylphenyl)-2-cyclopentylsulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one (CID 60644033) is 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one is CC(SC1CCCCC1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one?
The InChIKey is ZSTSEEBYXDLIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrOS/c1-11(18-14-5-3-2-4-6-14)15(17)12-7-9-13(16)10-8-12/h7-11,14H,2-6H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one?
1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one has a molecular weight of 327.29 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one is sourced from PubChem (CID 60644033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).