3-bromo-5-chloro-2-methylbenzenethiol

C7H6BrClS — CID 91874683

IUPAC3-bromo-5-chloro-2-methylbenzenethiol
SMILESCc1c(S)cc(Cl)cc1Br
InChIInChI=1S/C7H6BrClS/c1-4-6(8)2-5(9)3-7(4)10/h2-3,10H,1H3
InChIKeyLDRHXPOZFAHDHW-UHFFFAOYSA-N
MW237.55 g/mol
LogP3.70
Rot. Bonds

About 3-bromo-5-chloro-2-methylbenzenethiol

3-bromo-5-chloro-2-methylbenzenethiol (PubChem CID 91874683) has the molecular formula C7H6BrClS and a molecular weight of 237.55 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methylbenzenethiol.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methylbenzenethiol
PubChem CID91874683
Molecular FormulaC7H6BrClS
Molecular Weight237.55 g/mol
Exact Mass235.91
IUPAC Name3-bromo-5-chloro-2-methylbenzenethiol
SMILESCc1c(S)cc(Cl)cc1Br
InChIInChI=1S/C7H6BrClS/c1-4-6(8)2-5(9)3-7(4)10/h2-3,10H,1H3
InChIKeyLDRHXPOZFAHDHW-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.55
LogP ≤ 53.70
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 3-bromo-5-chloro-2-methylbenzenethiol?
The IUPAC name of 3-bromo-5-chloro-2-methylbenzenethiol (CID 91874683) is 3-bromo-5-chloro-2-methylbenzenethiol.
What is the SMILES notation for 3-bromo-5-chloro-2-methylbenzenethiol?
The canonical SMILES for 3-bromo-5-chloro-2-methylbenzenethiol is Cc1c(S)cc(Cl)cc1Br.
What is the InChIKey of 3-bromo-5-chloro-2-methylbenzenethiol?
The InChIKey is LDRHXPOZFAHDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClS/c1-4-6(8)2-5(9)3-7(4)10/h2-3,10H,1H3.
What are the key properties of 3-bromo-5-chloro-2-methylbenzenethiol?
3-bromo-5-chloro-2-methylbenzenethiol has a molecular weight of 237.55 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methylbenzenethiol is sourced from PubChem (CID 91874683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).