3-chloro-4-methyl-2-sulfanylphenol

C7H7ClOS — CID 21418402

IUPAC3-chloro-4-methyl-2-sulfanylphenol
SMILESCc1ccc(O)c(S)c1Cl
InChIInChI=1S/C7H7ClOS/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,1H3
InChIKeyJNTITCOVUHQPTH-UHFFFAOYSA-N
MW174.65 g/mol
LogP2.64
Rot. Bonds

About 3-chloro-4-methyl-2-sulfanylphenol

3-chloro-4-methyl-2-sulfanylphenol (PubChem CID 21418402) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 3-chloro-4-methyl-2-sulfanylphenol.

Molecular Properties

Compound Name3-chloro-4-methyl-2-sulfanylphenol
PubChem CID21418402
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name3-chloro-4-methyl-2-sulfanylphenol
SMILESCc1ccc(O)c(S)c1Cl
InChIInChI=1S/C7H7ClOS/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,1H3
InChIKeyJNTITCOVUHQPTH-UHFFFAOYSA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-4-methyl-2-sulfanylphenol?
The IUPAC name of 3-chloro-4-methyl-2-sulfanylphenol (CID 21418402) is 3-chloro-4-methyl-2-sulfanylphenol.
What is the SMILES notation for 3-chloro-4-methyl-2-sulfanylphenol?
The canonical SMILES for 3-chloro-4-methyl-2-sulfanylphenol is Cc1ccc(O)c(S)c1Cl.
What is the InChIKey of 3-chloro-4-methyl-2-sulfanylphenol?
The InChIKey is JNTITCOVUHQPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,1H3.
What are the key properties of 3-chloro-4-methyl-2-sulfanylphenol?
3-chloro-4-methyl-2-sulfanylphenol has a molecular weight of 174.65 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2-sulfanylphenol is sourced from PubChem (CID 21418402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).