methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate

C12H14O2S — CID 42598287

IUPACmethyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)CS
InChIInChI=1S/C12H14O2S/c1-9-3-5-10(6-4-9)7-11(8-15)12(13)14-2/h3-7,15H,8H2,1-2H3/b11-7+
InChIKeyKZHVCGQVZFHAEU-YRNVUSSQSA-N
MW222.31 g/mol
LogP2.48
Rot. Bonds3

About methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate

methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate (PubChem CID 42598287) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
PubChem CID42598287
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Namemethyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)CS
InChIInChI=1S/C12H14O2S/c1-9-3-5-10(6-4-9)7-11(8-15)12(13)14-2/h3-7,15H,8H2,1-2H3/b11-7+
InChIKeyKZHVCGQVZFHAEU-YRNVUSSQSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15262990
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate
CID 177399962
methyl (E,2E)-2-ethylidene-5-(4-methylphenyl)pent-4-enoate
CID 11665797
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate (CID 42598287) is methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(C)cc1)CS.
What is the InChIKey of methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate?
The InChIKey is KZHVCGQVZFHAEU-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-3-5-10(6-4-9)7-11(8-15)12(13)14-2/h3-7,15H,8H2,1-2H3/b11-7+.
What are the key properties of methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate?
methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 42598287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).