(4-bromo-2-chlorophenyl)methanethiol

C7H6BrClS — CID 91874409

IUPAC(4-bromo-2-chlorophenyl)methanethiol
SMILESSCc1ccc(Br)cc1Cl
InChIInChI=1S/C7H6BrClS/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKeyUWCAARLCLHVLJM-UHFFFAOYSA-N
MW237.55 g/mol
LogP3.53
Rot. Bonds1

About (4-bromo-2-chlorophenyl)methanethiol

(4-bromo-2-chlorophenyl)methanethiol (PubChem CID 91874409) has the molecular formula C7H6BrClS and a molecular weight of 237.55 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)methanethiol.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)methanethiol
PubChem CID91874409
Molecular FormulaC7H6BrClS
Molecular Weight237.55 g/mol
Exact Mass235.91
IUPAC Name(4-bromo-2-chlorophenyl)methanethiol
SMILESSCc1ccc(Br)cc1Cl
InChIInChI=1S/C7H6BrClS/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKeyUWCAARLCLHVLJM-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.55
LogP ≤ 53.53
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-2-chlorophenyl)methanethiol?
The IUPAC name of (4-bromo-2-chlorophenyl)methanethiol (CID 91874409) is (4-bromo-2-chlorophenyl)methanethiol.
What is the SMILES notation for (4-bromo-2-chlorophenyl)methanethiol?
The canonical SMILES for (4-bromo-2-chlorophenyl)methanethiol is SCc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl)methanethiol?
The InChIKey is UWCAARLCLHVLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClS/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2.
What are the key properties of (4-bromo-2-chlorophenyl)methanethiol?
(4-bromo-2-chlorophenyl)methanethiol has a molecular weight of 237.55 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)methanethiol is sourced from PubChem (CID 91874409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).