methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate

C13H13ClO2S — CID 638917

IUPACmethyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO2S/c1-9(2)8-12(13(15)16-3)17-11-6-4-10(14)5-7-11/h4-7H,1-3H3
InChIKeyPCVPSYMKLDBOCT-UHFFFAOYSA-N
MW268.76 g/mol
LogP4.05
Rot. Bonds3

About methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate

methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate (PubChem CID 638917) has the molecular formula C13H13ClO2S and a molecular weight of 268.76 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate
PubChem CID638917
Molecular FormulaC13H13ClO2S
Molecular Weight268.76 g/mol
Exact Mass268.03
IUPAC Namemethyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO2S/c1-9(2)8-12(13(15)16-3)17-11-6-4-10(14)5-7-11/h4-7H,1-3H3
InChIKeyPCVPSYMKLDBOCT-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(4-chlorophenylthio)acetate
CID 246210
2-((4-Chlorophenyl)thio)-2-methylpropanoic acid
CID 28530
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
propionic acid, 2-((p-chlorophenyl)thio)-2-methyl-, sodium salt
CID 23681557
Methyl 4-(4-chlorophenyl)sulfanyl-2,5-dihydrothiophene-3-carboxylate
CID 2820777
2-(4-Chlorophenyl)sulfanylethyl acetate
CID 303081
Methyl 3-(4-chlorophenyl)sulfinylpropanoate
CID 15177543
Butanoic acid, 2-[(4-chlorophenyl)thio]-2-fluoro-, ethyl ester
CID 11471398
Methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate
CID 12007553

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate?
The IUPAC name of methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate (CID 638917) is methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate is COC(=O)C(=C=C(C)C)Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate?
The InChIKey is PCVPSYMKLDBOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S/c1-9(2)8-12(13(15)16-3)17-11-6-4-10(14)5-7-11/h4-7H,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate?
methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate has a molecular weight of 268.76 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)sulfanyl-4-methylpenta-2,3-dienoate is sourced from PubChem (CID 638917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).