methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate

C15H17ClO2S — CID 15201223

IUPACmethyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C(\C)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2S/c1-11(4-9-15(17)18-3)12(2)10-19-14-7-5-13(16)6-8-14/h4-9H,10H2,1-3H3/b9-4+,12-11+
InChIKeyJNCILMJXNXMWEE-AAFJOEHWSA-N
MW296.82 g/mol
LogP4.50
Rot. Bonds5

About methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate

methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate (PubChem CID 15201223) has the molecular formula C15H17ClO2S and a molecular weight of 296.82 g/mol. Its IUPAC name is methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate
PubChem CID15201223
Molecular FormulaC15H17ClO2S
Molecular Weight296.82 g/mol
Exact Mass296.06
IUPAC Namemethyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C(\C)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2S/c1-11(4-9-15(17)18-3)12(2)10-19-14-7-5-13(16)6-8-14/h4-9H,10H2,1-3H3/b9-4+,12-11+
InChIKeyJNCILMJXNXMWEE-AAFJOEHWSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(4-chlorophenylthio)acetate
CID 246210
Methyl 3-(4-chlorophenylthio)-2-methylpropionate
CID 143236
Methyl 3-(4-chlorophenylthio)propionate
CID 3627064
Ethyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate
CID 10399790
Acrylic acid, 3-(p-chlorophenylsulfonyl)-, ethyl ester
CID 6259227
Methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate
CID 2820777
(2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
CID 53316572
(2R)-2-[(4-chlorophenyl)sulfinylmethyl]-2,3-dihydropyran-6-one
CID 162666175
2-(4-Chlorophenyl)sulfanylethyl acetate
CID 303081
Methyl 3-(4-chlorophenyl)sulfinylpropanoate
CID 15177543
Methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate
CID 134985957
Methyl 2-[(4-chlorophenyl)thio]-4-methylpenta-2,3-dienoate
CID 638917

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate (CID 15201223) is methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate is COC(=O)/C=C/C(C)=C(\C)CSc1ccc(Cl)cc1.
What is the InChIKey of methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate?
The InChIKey is JNCILMJXNXMWEE-AAFJOEHWSA-N. The full InChI is InChI=1S/C15H17ClO2S/c1-11(4-9-15(17)18-3)12(2)10-19-14-7-5-13(16)6-8-14/h4-9H,10H2,1-3H3/b9-4+,12-11+.
What are the key properties of methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate?
methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate has a molecular weight of 296.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate is sourced from PubChem (CID 15201223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).