(2-bromo-5-chlorophenyl)methanethiol

C7H6BrClS — CID 26597248

IUPAC(2-bromo-5-chlorophenyl)methanethiol
SMILESSCc1cc(Cl)ccc1Br
InChIInChI=1S/C7H6BrClS/c8-7-2-1-6(9)3-5(7)4-10/h1-3,10H,4H2
InChIKeyLYXWKQLBVLCGOA-UHFFFAOYSA-N
MW237.55 g/mol
LogP3.53
Rot. Bonds1

About (2-bromo-5-chlorophenyl)methanethiol

(2-bromo-5-chlorophenyl)methanethiol (PubChem CID 26597248) has the molecular formula C7H6BrClS and a molecular weight of 237.55 g/mol. Its IUPAC name is (2-bromo-5-chlorophenyl)methanethiol.

Molecular Properties

Compound Name(2-bromo-5-chlorophenyl)methanethiol
PubChem CID26597248
Molecular FormulaC7H6BrClS
Molecular Weight237.55 g/mol
Exact Mass235.91
IUPAC Name(2-bromo-5-chlorophenyl)methanethiol
SMILESSCc1cc(Cl)ccc1Br
InChIInChI=1S/C7H6BrClS/c8-7-2-1-6(9)3-5(7)4-10/h1-3,10H,4H2
InChIKeyLYXWKQLBVLCGOA-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 (2-bromo-5-chlorophenyl)methanethiol?
The IUPAC name of (2-bromo-5-chlorophenyl)methanethiol (CID 26597248) is (2-bromo-5-chlorophenyl)methanethiol.
What is the SMILES notation for (2-bromo-5-chlorophenyl)methanethiol?
The canonical SMILES for (2-bromo-5-chlorophenyl)methanethiol is SCc1cc(Cl)ccc1Br.
What is the InChIKey of (2-bromo-5-chlorophenyl)methanethiol?
The InChIKey is LYXWKQLBVLCGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClS/c8-7-2-1-6(9)3-5(7)4-10/h1-3,10H,4H2.
What are the key properties of (2-bromo-5-chlorophenyl)methanethiol?
(2-bromo-5-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 (2-bromo-5-chlorophenyl)methanethiol is sourced from PubChem (CID 26597248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).