1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one

C14H19BrO2S — CID 66104959

IUPAC1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one
SMILESCC(CO)CSCCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2S/c1-11(9-16)10-18-8-2-3-14(17)12-4-6-13(15)7-5-12/h4-7,11,16H,2-3,8-10H2,1H3
InChIKeyZMCFZECTHQPPIV-UHFFFAOYSA-N
MW331.27 g/mol
LogP3.77
Rot. Bonds8

About 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one

1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one (PubChem CID 66104959) has the molecular formula C14H19BrO2S and a molecular weight of 331.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one
PubChem CID66104959
Molecular FormulaC14H19BrO2S
Molecular Weight331.27 g/mol
Exact Mass330.03
IUPAC Name1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one
SMILESCC(CO)CSCCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2S/c1-11(9-16)10-18-8-2-3-14(17)12-4-6-13(15)7-5-12/h4-7,11,16H,2-3,8-10H2,1H3
InChIKeyZMCFZECTHQPPIV-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
CID 43218955
4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one
CID 79671180
5-(4-bromophenyl)-N-(1-hydroxypropan-2-yl)-5-oxopentanamide
CID 110428172
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
CID 66106063
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
5-(4-bromophenyl)-N-butan-2-yl-5-oxopentanamide
CID 110406862
1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
CID 158169375
4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
CID 63567345
1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one
CID 4122511
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752789

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one (CID 66104959) is 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one is CC(CO)CSCCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one?
The InChIKey is ZMCFZECTHQPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-11(9-16)10-18-8-2-3-14(17)12-4-6-13(15)7-5-12/h4-7,11,16H,2-3,8-10H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one?
1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one has a molecular weight of 331.27 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one is sourced from PubChem (CID 66104959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).