4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid

C8H6BrFO2S — CID 176895908

IUPAC4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid
SMILESCc1c(Br)cc(S)c(C(=O)O)c1F
InChIInChI=1S/C8H6BrFO2S/c1-3-4(9)2-5(13)6(7(3)10)8(11)12/h2,13H,1H3,(H,11,12)
InChIKeyHMRWOJUHWDCDRN-UHFFFAOYSA-N
MW265.10 g/mol
LogP2.88
Rot. Bonds1

About 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid

4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid (PubChem CID 176895908) has the molecular formula C8H6BrFO2S and a molecular weight of 265.10 g/mol. Its IUPAC name is 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid
PubChem CID176895908
Molecular FormulaC8H6BrFO2S
Molecular Weight265.10 g/mol
Exact Mass263.93
IUPAC Name4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid
SMILESCc1c(Br)cc(S)c(C(=O)O)c1F
InChIInChI=1S/C8H6BrFO2S/c1-3-4(9)2-5(13)6(7(3)10)8(11)12/h2,13H,1H3,(H,11,12)
InChIKeyHMRWOJUHWDCDRN-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid
CID 150654295
2-bromo-5-fluoro-3,6-dimethylterephthalic acid
CID 70700596
5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid
CID 90044742
4-bromo-2,6-bis(sulfanyl)benzoic acid
CID 151143453
5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
CID 118456895
3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid
CID 164895101
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
5-bromo-2,4-difluoro-3-methylbenzoic acid
CID 59875256
2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane
CID 142110542
2,3-difluoro-6-sulfanylbenzoic acid
CID 156556982
2-amino-4,6-dibromo-3-fluorobenzoic acid
CID 169315421
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid (CID 176895908) is 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid is Cc1c(Br)cc(S)c(C(=O)O)c1F.
What is the InChIKey of 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid?
The InChIKey is HMRWOJUHWDCDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO2S/c1-3-4(9)2-5(13)6(7(3)10)8(11)12/h2,13H,1H3,(H,11,12).
What are the key properties of 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid?
4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid has a molecular weight of 265.10 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid is sourced from PubChem (CID 176895908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).