1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol

C12H17BrOS — CID 66159590

IUPAC1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
SMILESCC(C)CC(O)CSc1cccc(Br)c1
InChIInChI=1S/C12H17BrOS/c1-9(2)6-11(14)8-15-12-5-3-4-10(13)7-12/h3-5,7,9,11,14H,6,8H2,1-2H3
InChIKeyXKZFXDZSTZWQJY-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.95
Rot. Bonds5

About 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol

1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol (PubChem CID 66159590) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
PubChem CID66159590
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
SMILESCC(C)CC(O)CSc1cccc(Br)c1
InChIInChI=1S/C12H17BrOS/c1-9(2)6-11(14)8-15-12-5-3-4-10(13)7-12/h3-5,7,9,11,14H,6,8H2,1-2H3
InChIKeyXKZFXDZSTZWQJY-UHFFFAOYSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 114284878
1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 66159990
1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol
CID 66143354
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
1-(3-bromophenyl)sulfanylpent-4-en-2-ol
CID 66159404
4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol
CID 114200730
1-(3-bromophenyl)sulfanyl-3-cyclopentylpropan-2-ol
CID 66145491
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanol
CID 66161169
1-(2-bromo-5-fluorophenyl)-3-(3-bromophenyl)sulfanylpropan-2-ol
CID 66161561
1-(3-bromophenyl)sulfanyl-3-(5-chloro-2-fluorophenyl)propan-2-ol
CID 103048267
2-(3-bromophenyl)sulfanyl-1-(3-fluoro-4-methylphenyl)ethanol
CID 107128535

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol (CID 66159590) is 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol is CC(C)CC(O)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol?
The InChIKey is XKZFXDZSTZWQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-9(2)6-11(14)8-15-12-5-3-4-10(13)7-12/h3-5,7,9,11,14H,6,8H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol?
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol has a molecular weight of 289.24 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol is sourced from PubChem (CID 66159590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).