methyl 3-methyl-4-phenylsulfanylbut-2-enoate

C12H14O2S — CID 71404233

IUPACmethyl 3-methyl-4-phenylsulfanylbut-2-enoate
SMILESCOC(=O)C=C(C)CSc1ccccc1
InChIInChI=1S/C12H14O2S/c1-10(8-12(13)14-2)9-15-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyUHNQTARJKOYHKB-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.90
Rot. Bonds4

About methyl 3-methyl-4-phenylsulfanylbut-2-enoate

methyl 3-methyl-4-phenylsulfanylbut-2-enoate (PubChem CID 71404233) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl 3-methyl-4-phenylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-phenylsulfanylbut-2-enoate
PubChem CID71404233
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Namemethyl 3-methyl-4-phenylsulfanylbut-2-enoate
SMILESCOC(=O)C=C(C)CSc1ccccc1
InChIInChI=1S/C12H14O2S/c1-10(8-12(13)14-2)9-15-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyUHNQTARJKOYHKB-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.90
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 (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate
CID 24977730
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
CID 11139120
(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione
CID 90854139
2-phenylsulfanylacetohydrazide
CID 7037418
ethyl 4-(2-formylphenyl)sulfanyl-3-methylbut-2-enoate
CID 71426664
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-phenylsulfanylbut-2-enoate?
The IUPAC name of methyl 3-methyl-4-phenylsulfanylbut-2-enoate (CID 71404233) is methyl 3-methyl-4-phenylsulfanylbut-2-enoate.
What is the SMILES notation for methyl 3-methyl-4-phenylsulfanylbut-2-enoate?
The canonical SMILES for methyl 3-methyl-4-phenylsulfanylbut-2-enoate is COC(=O)C=C(C)CSc1ccccc1.
What is the InChIKey of methyl 3-methyl-4-phenylsulfanylbut-2-enoate?
The InChIKey is UHNQTARJKOYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-10(8-12(13)14-2)9-15-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-methyl-4-phenylsulfanylbut-2-enoate?
methyl 3-methyl-4-phenylsulfanylbut-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-phenylsulfanylbut-2-enoate is sourced from PubChem (CID 71404233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).