2-chloro-3-(3-sulfanylprop-1-ynyl)phenol

C9H7ClOS — CID 169486138

IUPAC2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
SMILESOc1cccc(C#CCS)c1Cl
InChIInChI=1S/C9H7ClOS/c10-9-7(4-2-6-12)3-1-5-8(9)11/h1,3,5,11-12H,6H2
InChIKeyRUPVSIBWIGLLOO-UHFFFAOYSA-N
MW198.67 g/mol
LogP2.33
Rot. Bonds

About 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol

2-chloro-3-(3-sulfanylprop-1-ynyl)phenol (PubChem CID 169486138) has the molecular formula C9H7ClOS and a molecular weight of 198.67 g/mol. Its IUPAC name is 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol.

Molecular Properties

Compound Name2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
PubChem CID169486138
Molecular FormulaC9H7ClOS
Molecular Weight198.67 g/mol
Exact Mass197.99
IUPAC Name2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
SMILESOc1cccc(C#CCS)c1Cl
InChIInChI=1S/C9H7ClOS/c10-9-7(4-2-6-12)3-1-5-8(9)11/h1,3,5,11-12H,6H2
InChIKeyRUPVSIBWIGLLOO-UHFFFAOYSA-N
XLogP2.33
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol?
The IUPAC name of 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol (CID 169486138) is 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol.
What is the SMILES notation for 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol?
The canonical SMILES for 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol is Oc1cccc(C#CCS)c1Cl.
What is the InChIKey of 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol?
The InChIKey is RUPVSIBWIGLLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS/c10-9-7(4-2-6-12)3-1-5-8(9)11/h1,3,5,11-12H,6H2.
What are the key properties of 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol?
2-chloro-3-(3-sulfanylprop-1-ynyl)phenol has a molecular weight of 198.67 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 2-chloro-3-(3-sulfanylprop-1-ynyl)phenol is sourced from PubChem (CID 169486138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).