4-bromo-3-fluoro-2-methylbenzenethiol

C7H6BrFS — CID 50998054

IUPAC4-bromo-3-fluoro-2-methylbenzenethiol
SMILESCc1c(S)ccc(Br)c1F
InChIInChI=1S/C7H6BrFS/c1-4-6(10)3-2-5(8)7(4)9/h2-3,10H,1H3
InChIKeyHBBGCZRVBKORBZ-UHFFFAOYSA-N
MW221.09 g/mol
LogP3.19
Rot. Bonds

About 4-bromo-3-fluoro-2-methylbenzenethiol

4-bromo-3-fluoro-2-methylbenzenethiol (PubChem CID 50998054) has the molecular formula C7H6BrFS and a molecular weight of 221.09 g/mol. Its IUPAC name is 4-bromo-3-fluoro-2-methylbenzenethiol.

Molecular Properties

Compound Name4-bromo-3-fluoro-2-methylbenzenethiol
PubChem CID50998054
Molecular FormulaC7H6BrFS
Molecular Weight221.09 g/mol
Exact Mass219.94
IUPAC Name4-bromo-3-fluoro-2-methylbenzenethiol
SMILESCc1c(S)ccc(Br)c1F
InChIInChI=1S/C7H6BrFS/c1-4-6(10)3-2-5(8)7(4)9/h2-3,10H,1H3
InChIKeyHBBGCZRVBKORBZ-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-2-methylbenzenethiol?
The IUPAC name of 4-bromo-3-fluoro-2-methylbenzenethiol (CID 50998054) is 4-bromo-3-fluoro-2-methylbenzenethiol.
What is the SMILES notation for 4-bromo-3-fluoro-2-methylbenzenethiol?
The canonical SMILES for 4-bromo-3-fluoro-2-methylbenzenethiol is Cc1c(S)ccc(Br)c1F.
What is the InChIKey of 4-bromo-3-fluoro-2-methylbenzenethiol?
The InChIKey is HBBGCZRVBKORBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFS/c1-4-6(10)3-2-5(8)7(4)9/h2-3,10H,1H3.
What are the key properties of 4-bromo-3-fluoro-2-methylbenzenethiol?
4-bromo-3-fluoro-2-methylbenzenethiol has a molecular weight of 221.09 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-2-methylbenzenethiol is sourced from PubChem (CID 50998054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).