3-chloro-4-prop-2-enyl-2-sulfanylphenol

C9H9ClOS — CID 67540802

IUPAC3-chloro-4-prop-2-enyl-2-sulfanylphenol
SMILESC=CCc1ccc(O)c(S)c1Cl
InChIInChI=1S/C9H9ClOS/c1-2-3-6-4-5-7(11)9(12)8(6)10/h2,4-5,11-12H,1,3H2
InChIKeyAOMOVTFQEDLQEZ-UHFFFAOYSA-N
MW200.69 g/mol
LogP3.06
Rot. Bonds2

About 3-chloro-4-prop-2-enyl-2-sulfanylphenol

3-chloro-4-prop-2-enyl-2-sulfanylphenol (PubChem CID 67540802) has the molecular formula C9H9ClOS and a molecular weight of 200.69 g/mol. Its IUPAC name is 3-chloro-4-prop-2-enyl-2-sulfanylphenol.

Molecular Properties

Compound Name3-chloro-4-prop-2-enyl-2-sulfanylphenol
PubChem CID67540802
Molecular FormulaC9H9ClOS
Molecular Weight200.69 g/mol
Exact Mass200.01
IUPAC Name3-chloro-4-prop-2-enyl-2-sulfanylphenol
SMILESC=CCc1ccc(O)c(S)c1Cl
InChIInChI=1S/C9H9ClOS/c1-2-3-6-4-5-7(11)9(12)8(6)10/h2,4-5,11-12H,1,3H2
InChIKeyAOMOVTFQEDLQEZ-UHFFFAOYSA-N
XLogP3.06
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-5-fluoro-6-hydroxy-3-methylbenzenesulfonyl chloride
CID 84806057
3-Chloro-4-ethylphenol
CID 18419379
3-Chloro-4-prop-1-en-2-ylphenol
CID 20225399
4-Butyl-3-chlorophenol
CID 20328109
4-Ethyl-2-sulfanylphenol
CID 20572338
3-Chloro-4-methyl-2-sulfanylphenol
CID 21418402
3-Chloro-4-ethyl-2-sulfanylphenol
CID 21418410
3-Chloro-4-propylphenol
CID 21799759
3-Chloro-4-prop-2-enylphenol
CID 70565458
4-Prop-2-enyl-2-sulfanylphenol
CID 89013961
3-Chloro-4-[(4-hydroxyphenyl)methyl]-2-sulfanylphenol
CID 141744512
3-Chloro-4-methylphenol;ethane
CID 143636628

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-prop-2-enyl-2-sulfanylphenol?
The IUPAC name of 3-chloro-4-prop-2-enyl-2-sulfanylphenol (CID 67540802) is 3-chloro-4-prop-2-enyl-2-sulfanylphenol.
What is the SMILES notation for 3-chloro-4-prop-2-enyl-2-sulfanylphenol?
The canonical SMILES for 3-chloro-4-prop-2-enyl-2-sulfanylphenol is C=CCc1ccc(O)c(S)c1Cl.
What is the InChIKey of 3-chloro-4-prop-2-enyl-2-sulfanylphenol?
The InChIKey is AOMOVTFQEDLQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS/c1-2-3-6-4-5-7(11)9(12)8(6)10/h2,4-5,11-12H,1,3H2.
What are the key properties of 3-chloro-4-prop-2-enyl-2-sulfanylphenol?
3-chloro-4-prop-2-enyl-2-sulfanylphenol has a molecular weight of 200.69 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-prop-2-enyl-2-sulfanylphenol is sourced from PubChem (CID 67540802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).