(2-chlorophenyl)methanethiol

C7H7ClS — CID 580759

IUPAC(2-chlorophenyl)methanethiol
SMILESSCc1ccccc1Cl
InChIInChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKeyWWFIIZLHSNBNTC-UHFFFAOYSA-N
MW158.65 g/mol
LogP2.77
Rot. Bonds1

About (2-chlorophenyl)methanethiol

(2-chlorophenyl)methanethiol (PubChem CID 580759) has the molecular formula C7H7ClS and a molecular weight of 158.65 g/mol. Its IUPAC name is (2-chlorophenyl)methanethiol.

Molecular Properties

Compound Name(2-chlorophenyl)methanethiol
PubChem CID580759
Molecular FormulaC7H7ClS
Molecular Weight158.65 g/mol
Exact Mass158.00
IUPAC Name(2-chlorophenyl)methanethiol
SMILESSCc1ccccc1Cl
InChIInChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKeyWWFIIZLHSNBNTC-UHFFFAOYSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.65
LogP ≤ 52.77
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-chlorophenyl)methanethiol?
The IUPAC name of (2-chlorophenyl)methanethiol (CID 580759) is (2-chlorophenyl)methanethiol.
What is the SMILES notation for (2-chlorophenyl)methanethiol?
The canonical SMILES for (2-chlorophenyl)methanethiol is SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methanethiol?
The InChIKey is WWFIIZLHSNBNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2.
What are the key properties of (2-chlorophenyl)methanethiol?
(2-chlorophenyl)methanethiol has a molecular weight of 158.65 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methanethiol is sourced from PubChem (CID 580759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).