(3S)-3-(4-bromo-3-methylphenyl)thian-3-ol

C12H15BrOS — CID 125427117

IUPAC(3S)-3-(4-bromo-3-methylphenyl)thian-3-ol
SMILESCc1cc([C@@]2(O)CCCSC2)ccc1Br
InChIInChI=1S/C12H15BrOS/c1-9-7-10(3-4-11(9)13)12(14)5-2-6-15-8-12/h3-4,7,14H,2,5-6,8H2,1H3/t12-/m1/s1
InChIKeyUSNPQAFOXRXTIF-GFCCVEGCSA-N
MW287.22 g/mol
LogP3.47
Rot. Bonds1

About (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol

(3S)-3-(4-bromo-3-methylphenyl)thian-3-ol (PubChem CID 125427117) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol.

Molecular Properties

Compound Name(3S)-3-(4-bromo-3-methylphenyl)thian-3-ol
PubChem CID125427117
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name(3S)-3-(4-bromo-3-methylphenyl)thian-3-ol
SMILESCc1cc([C@@]2(O)CCCSC2)ccc1Br
InChIInChI=1S/C12H15BrOS/c1-9-7-10(3-4-11(9)13)12(14)5-2-6-15-8-12/h3-4,7,14H,2,5-6,8H2,1H3/t12-/m1/s1
InChIKeyUSNPQAFOXRXTIF-GFCCVEGCSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Bromophenyl)propan-2-ol
CID 329527
2-(4-Bromophenyl)propan-2-ol
CID 12681920
2-(4-Bromophenyl)pent-4-en-2-ol
CID 11459122
2-(2-Bromophenyl)pent-4-en-2-ol
CID 14054709
(2S)-2-(4-bromophenyl)pent-4-en-2-ol
CID 11637302
2-(4-Bromophenyl)penta-3,4-dien-2-ol
CID 13328623
2-(6-Bromo-2-fluoro-3-methylphenyl)propan-2-ol
CID 83384512
2-(4-Bromo-3-methylphenyl)-1,1,1-trifluoropropan-2-ol
CID 83958431
2-(2-Bromo-5-methylphenyl)-1,3-difluoropropan-2-ol
CID 86685073
2-(2-Bromo-4-fluoro-5-methylphenyl)propan-2-ol
CID 86685094
2-[2-Bromo-5-(trifluoromethyl)phenyl]propan-2-ol
CID 117104064
2-(4-Bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol
CID 121307719

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol?
The IUPAC name of (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol (CID 125427117) is (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol.
What is the SMILES notation for (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol?
The canonical SMILES for (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol is Cc1cc([C@@]2(O)CCCSC2)ccc1Br.
What is the InChIKey of (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol?
The InChIKey is USNPQAFOXRXTIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-9-7-10(3-4-11(9)13)12(14)5-2-6-15-8-12/h3-4,7,14H,2,5-6,8H2,1H3/t12-/m1/s1.
What are the key properties of (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol?
(3S)-3-(4-bromo-3-methylphenyl)thian-3-ol has a molecular weight of 287.22 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-3-methylphenyl)thian-3-ol is sourced from PubChem (CID 125427117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).