4-bromo-2-methylbenzenecarbothioic S-acid

C8H7BrOS — CID 87286158

IUPAC4-bromo-2-methylbenzenecarbothioic S-acid
SMILESCc1cc(Br)ccc1C(=O)S
InChIInChI=1S/C8H7BrOS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyAJISTLDSSGOPAI-UHFFFAOYSA-N
MW231.11 g/mol
LogP2.83
Rot. Bonds1

About 4-bromo-2-methylbenzenecarbothioic S-acid

4-bromo-2-methylbenzenecarbothioic S-acid (PubChem CID 87286158) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is 4-bromo-2-methylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-bromo-2-methylbenzenecarbothioic S-acid
PubChem CID87286158
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC Name4-bromo-2-methylbenzenecarbothioic S-acid
SMILESCc1cc(Br)ccc1C(=O)S
InChIInChI=1S/C8H7BrOS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyAJISTLDSSGOPAI-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

(4-bromo-2-methylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43629619
(4-bromo-2-methylphenyl)-(2-methylphenyl)methanone
CID 11150419
(4-bromo-2-methylphenyl)-(3,5-difluorophenyl)methanone
CID 112694073
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
(4-bromo-2-methylphenyl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 65299227
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
(4-bromo-2-methylphenyl)-(2-chloro-4,5-dimethylphenyl)methanone
CID 113319354
(4-bromo-2-methylphenyl)-(2,5-dichlorophenyl)methanone
CID 43629690
(4-bromo-2-methylphenyl)-(3,5-dimethylthiophen-2-yl)methanone
CID 81156986
(4-bromo-2-methylphenyl)-(2,4-dichlorophenyl)methanone
CID 63492688
(4-bromo-2-methylphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79997217
(4-bromo-2-methylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 103750489

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylbenzenecarbothioic S-acid?
The IUPAC name of 4-bromo-2-methylbenzenecarbothioic S-acid (CID 87286158) is 4-bromo-2-methylbenzenecarbothioic S-acid.
What is the SMILES notation for 4-bromo-2-methylbenzenecarbothioic S-acid?
The canonical SMILES for 4-bromo-2-methylbenzenecarbothioic S-acid is Cc1cc(Br)ccc1C(=O)S.
What is the InChIKey of 4-bromo-2-methylbenzenecarbothioic S-acid?
The InChIKey is AJISTLDSSGOPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 4-bromo-2-methylbenzenecarbothioic S-acid?
4-bromo-2-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 4-bromo-2-methylbenzenecarbothioic S-acid is sourced from PubChem (CID 87286158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).