3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol

C11H13ClS — CID 169454962

IUPAC3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol
SMILESCc1cc(Cl)cc(C)c1C=CCS
InChIInChI=1S/C11H13ClS/c1-8-6-10(12)7-9(2)11(8)4-3-5-13/h3-4,6-7,13H,5H2,1-2H3
InChIKeyAJGZHBYWQWYQCC-UHFFFAOYSA-N
MW212.74 g/mol
LogP3.90
Rot. Bonds2

About 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol

3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol (PubChem CID 169454962) has the molecular formula C11H13ClS and a molecular weight of 212.74 g/mol. Its IUPAC name is 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol
PubChem CID169454962
Molecular FormulaC11H13ClS
Molecular Weight212.74 g/mol
Exact Mass212.04
IUPAC Name3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol
SMILESCc1cc(Cl)cc(C)c1C=CCS
InChIInChI=1S/C11H13ClS/c1-8-6-10(12)7-9(2)11(8)4-3-5-13/h3-4,6-7,13H,5H2,1-2H3
InChIKeyAJGZHBYWQWYQCC-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.74
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169455191
4-(4-chloro-2,6-dimethylphenyl)but-3-enal
CID 170481676
3-(2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454689
3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol
CID 169454839
3-(5-chloro-2-methylphenyl)prop-2-ene-1-thiol
CID 169454656
3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol
CID 169454946
3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol
CID 169454710
2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
CID 170498967
3-(2-chloro-3-methylphenyl)prop-2-ene-1-thiol
CID 169454665
4-(3-chloroprop-1-enyl)-3,5-dimethylaniline
CID 169477372
2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene
CID 170498963
(NE)-N-[(4-chloro-2,6-dimethylphenyl)methylidene]hydroxylamine
CID 139053635

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol (CID 169454962) is 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol is Cc1cc(Cl)cc(C)c1C=CCS.
What is the InChIKey of 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol?
The InChIKey is AJGZHBYWQWYQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClS/c1-8-6-10(12)7-9(2)11(8)4-3-5-13/h3-4,6-7,13H,5H2,1-2H3.
What are the key properties of 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol?
3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol has a molecular weight of 212.74 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).