4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione

C17H19ClOS — CID 174273129

IUPAC4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione
SMILESC=Cc1c(C)cc(C)c(Cl)c1OC1CCC(=S)C=C1C
InChIInChI=1S/C17H19ClOS/c1-5-14-10(2)8-12(4)16(18)17(14)19-15-7-6-13(20)9-11(15)3/h5,8-9,15H,1,6-7H2,2-4H3
InChIKeyHRRCJNPLXBIFCR-UHFFFAOYSA-N
MW306.86 g/mol
LogP5.46
Rot. Bonds3

About 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione

4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione (PubChem CID 174273129) has the molecular formula C17H19ClOS and a molecular weight of 306.86 g/mol. Its IUPAC name is 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione.

Molecular Properties

Compound Name4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione
PubChem CID174273129
Molecular FormulaC17H19ClOS
Molecular Weight306.86 g/mol
Exact Mass306.08
IUPAC Name4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione
SMILESC=Cc1c(C)cc(C)c(Cl)c1OC1CCC(=S)C=C1C
InChIInChI=1S/C17H19ClOS/c1-5-14-10(2)8-12(4)16(18)17(14)19-15-7-6-13(20)9-11(15)3/h5,8-9,15H,1,6-7H2,2-4H3
InChIKeyHRRCJNPLXBIFCR-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.86
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione?
The IUPAC name of 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione (CID 174273129) is 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione.
What is the SMILES notation for 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione?
The canonical SMILES for 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione is C=Cc1c(C)cc(C)c(Cl)c1OC1CCC(=S)C=C1C.
What is the InChIKey of 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione?
The InChIKey is HRRCJNPLXBIFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClOS/c1-5-14-10(2)8-12(4)16(18)17(14)19-15-7-6-13(20)9-11(15)3/h5,8-9,15H,1,6-7H2,2-4H3.
What are the key properties of 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione?
4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione has a molecular weight of 306.86 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione is sourced from PubChem (CID 174273129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).