6-(3-bromophenyl)sulfinylhexan-2-one

C12H15BrO2S — CID 64637383

IUPAC6-(3-bromophenyl)sulfinylhexan-2-one
SMILESCC(=O)CCCCS(=O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO2S/c1-10(14)5-2-3-8-16(15)12-7-4-6-11(13)9-12/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeyBRGAIEGORPASJP-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.32
Rot. Bonds6

About 6-(3-bromophenyl)sulfinylhexan-2-one

6-(3-bromophenyl)sulfinylhexan-2-one (PubChem CID 64637383) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 6-(3-bromophenyl)sulfinylhexan-2-one.

Molecular Properties

Compound Name6-(3-bromophenyl)sulfinylhexan-2-one
PubChem CID64637383
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name6-(3-bromophenyl)sulfinylhexan-2-one
SMILESCC(=O)CCCCS(=O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO2S/c1-10(14)5-2-3-8-16(15)12-7-4-6-11(13)9-12/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeyBRGAIEGORPASJP-UHFFFAOYSA-N
XLogP3.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[(S)-butylsulfinyl]benzene
CID 95969928
3-(3-bromophenyl)sulfinyl-N-methylpropan-1-amine
CID 64657406
4-(3-bromophenyl)sulfinylbutanenitrile
CID 64690435
2-(3-bromophenyl)sulfinylethanamine
CID 62803372
6-(4-fluorophenyl)sulfinylhexan-2-one
CID 64635188
6-(3-bromophenyl)sulfinylhexan-3-amine
CID 106807869
4-(3-bromophenyl)sulfinylbutan-2-amine
CID 64660137
6-(4-tert-butylphenyl)sulfinylhexan-2-one
CID 64638683
4-(3-bromophenyl)sulfinylpentan-2-one
CID 64705238
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
2-[2-(3-bromophenyl)sulfinylethyl]aniline
CID 55119913
methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
CID 115463274

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)sulfinylhexan-2-one?
The IUPAC name of 6-(3-bromophenyl)sulfinylhexan-2-one (CID 64637383) is 6-(3-bromophenyl)sulfinylhexan-2-one.
What is the SMILES notation for 6-(3-bromophenyl)sulfinylhexan-2-one?
The canonical SMILES for 6-(3-bromophenyl)sulfinylhexan-2-one is CC(=O)CCCCS(=O)c1cccc(Br)c1.
What is the InChIKey of 6-(3-bromophenyl)sulfinylhexan-2-one?
The InChIKey is BRGAIEGORPASJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-10(14)5-2-3-8-16(15)12-7-4-6-11(13)9-12/h4,6-7,9H,2-3,5,8H2,1H3.
What are the key properties of 6-(3-bromophenyl)sulfinylhexan-2-one?
6-(3-bromophenyl)sulfinylhexan-2-one has a molecular weight of 303.22 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)sulfinylhexan-2-one is sourced from PubChem (CID 64637383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).