3-bromo-4-methylbenzenecarbothioic S-acid

C8H7BrOS — CID 22745157

IUPAC3-bromo-4-methylbenzenecarbothioic S-acid
SMILESCc1ccc(C(=O)S)cc1Br
InChIInChI=1S/C8H7BrOS/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKeyGFDZBKAMCNAJGZ-UHFFFAOYSA-N
MW231.11 g/mol
LogP2.83
Rot. Bonds1

About 3-bromo-4-methylbenzenecarbothioic S-acid

3-bromo-4-methylbenzenecarbothioic S-acid (PubChem CID 22745157) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is 3-bromo-4-methylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name3-bromo-4-methylbenzenecarbothioic S-acid
PubChem CID22745157
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC Name3-bromo-4-methylbenzenecarbothioic S-acid
SMILESCc1ccc(C(=O)S)cc1Br
InChIInChI=1S/C8H7BrOS/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKeyGFDZBKAMCNAJGZ-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-4-methylphenyl)-(4-fluorophenyl)methanone
CID 79020160
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
(3-bromo-4-methylphenyl)-(2,3-dimethylphenyl)methanone
CID 112694096
1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 86694673
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
(3-bromo-4-methylphenyl)-(3-chloro-4-methylphenyl)methanone
CID 103693752
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
(3-bromo-4-methylphenyl)-(2,4-difluorophenyl)methanone
CID 81472431
1-(3-bromo-4-methylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376772
3-bromo-N-(4-fluorophenyl)-N,4-dimethylbenzamide
CID 79467031
3-bromo-4-methylbenzoyl azide
CID 81472134
2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
CID 159915829

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylbenzenecarbothioic S-acid?
The IUPAC name of 3-bromo-4-methylbenzenecarbothioic S-acid (CID 22745157) is 3-bromo-4-methylbenzenecarbothioic S-acid.
What is the SMILES notation for 3-bromo-4-methylbenzenecarbothioic S-acid?
The canonical SMILES for 3-bromo-4-methylbenzenecarbothioic S-acid is Cc1ccc(C(=O)S)cc1Br.
What is the InChIKey of 3-bromo-4-methylbenzenecarbothioic S-acid?
The InChIKey is GFDZBKAMCNAJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11).
What are the key properties of 3-bromo-4-methylbenzenecarbothioic S-acid?
3-bromo-4-methylbenzenecarbothioic S-acid has a molecular weight of 231.11 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylbenzenecarbothioic S-acid is sourced from PubChem (CID 22745157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).