4-chloro-3-sulfanylphenol

C6H5ClOS — CID 91874121

IUPAC4-chloro-3-sulfanylphenol
SMILESOc1ccc(Cl)c(S)c1
InChIInChI=1S/C6H5ClOS/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKeyPPPGGUWGGOHTKS-UHFFFAOYSA-N
MW160.62 g/mol
LogP2.33
Rot. Bonds

About 4-chloro-3-sulfanylphenol

4-chloro-3-sulfanylphenol (PubChem CID 91874121) has the molecular formula C6H5ClOS and a molecular weight of 160.62 g/mol. Its IUPAC name is 4-chloro-3-sulfanylphenol.

Molecular Properties

Compound Name4-chloro-3-sulfanylphenol
PubChem CID91874121
Molecular FormulaC6H5ClOS
Molecular Weight160.62 g/mol
Exact Mass159.97
IUPAC Name4-chloro-3-sulfanylphenol
SMILESOc1ccc(Cl)c(S)c1
InChIInChI=1S/C6H5ClOS/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKeyPPPGGUWGGOHTKS-UHFFFAOYSA-N
XLogP2.33
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.62
LogP ≤ 52.33
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 4-chloro-3-sulfanylphenol?
The IUPAC name of 4-chloro-3-sulfanylphenol (CID 91874121) is 4-chloro-3-sulfanylphenol.
What is the SMILES notation for 4-chloro-3-sulfanylphenol?
The canonical SMILES for 4-chloro-3-sulfanylphenol is Oc1ccc(Cl)c(S)c1.
What is the InChIKey of 4-chloro-3-sulfanylphenol?
The InChIKey is PPPGGUWGGOHTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClOS/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H.
What are the key properties of 4-chloro-3-sulfanylphenol?
4-chloro-3-sulfanylphenol has a molecular weight of 160.62 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-sulfanylphenol is sourced from PubChem (CID 91874121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).