3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol

C12H14BrFOS — CID 106644484

IUPAC3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)c1cccc(Br)c1F
InChIInChI=1S/C12H14BrFOS/c1-8-12(15,6-3-7-16-8)9-4-2-5-10(13)11(9)14/h2,4-5,8,15H,3,6-7H2,1H3
InChIKeyHROIEMNPIHZBRP-UHFFFAOYSA-N
MW305.21 g/mol
LogP3.69
Rot. Bonds1

About 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol

3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol (PubChem CID 106644484) has the molecular formula C12H14BrFOS and a molecular weight of 305.21 g/mol. Its IUPAC name is 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol.

Molecular Properties

Compound Name3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol
PubChem CID106644484
Molecular FormulaC12H14BrFOS
Molecular Weight305.21 g/mol
Exact Mass303.99
IUPAC Name3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)c1cccc(Br)c1F
InChIInChI=1S/C12H14BrFOS/c1-8-12(15,6-3-7-16-8)9-4-2-5-10(13)11(9)14/h2,4-5,8,15H,3,6-7H2,1H3
InChIKeyHROIEMNPIHZBRP-UHFFFAOYSA-N
XLogP3.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-naphthalen-1-ylthian-3-ol
CID 79951974
1-(3-bromo-2-fluorophenyl)-3-methylcyclohexan-1-ol
CID 106644257
(2R,3S)-3-(2-fluorophenyl)-2-methylthiolan-3-ol
CID 124681288
3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol
CID 79952551
1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol
CID 106644450
1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol
CID 106644452
3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol
CID 79952066
1-(3-bromo-2-fluorophenyl)-3,3,5,5-tetramethylcyclohexan-1-ol
CID 106644568
3-(2-methoxyphenyl)-2-methylthiolan-3-ol
CID 83823248
3-(3-bromo-2-fluorophenyl)azetidin-3-ol
CID 106644465
2-methyl-3-(2-methylpyrazol-3-yl)thian-3-ol
CID 79951361
3-(4-ethoxyphenyl)-2-methylthian-3-ol
CID 79951169

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol?
The IUPAC name of 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol (CID 106644484) is 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol.
What is the SMILES notation for 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol?
The canonical SMILES for 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol is CC1SCCCC1(O)c1cccc(Br)c1F.
What is the InChIKey of 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol?
The InChIKey is HROIEMNPIHZBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFOS/c1-8-12(15,6-3-7-16-8)9-4-2-5-10(13)11(9)14/h2,4-5,8,15H,3,6-7H2,1H3.
What are the key properties of 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol?
3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol has a molecular weight of 305.21 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol is sourced from PubChem (CID 106644484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).