dimethyl (E)-2-phenylsulfanylbut-2-enedioate

C12H12O4S — CID 13075155

IUPACdimethyl (E)-2-phenylsulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(/Sc1ccccc1)C(=O)OC
InChIInChI=1S/C12H12O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyPGZIZNVJOBVEDX-CSKARUKUSA-N
MW252.29 g/mol
LogP2.01
Rot. Bonds4

About dimethyl (E)-2-phenylsulfanylbut-2-enedioate

dimethyl (E)-2-phenylsulfanylbut-2-enedioate (PubChem CID 13075155) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is dimethyl (E)-2-phenylsulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-phenylsulfanylbut-2-enedioate
PubChem CID13075155
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Namedimethyl (E)-2-phenylsulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(/Sc1ccccc1)C(=O)OC
InChIInChI=1S/C12H12O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyPGZIZNVJOBVEDX-CSKARUKUSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

17277-58-6
CID 123375
ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
(2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
CID 54733810
Methyl 3-(phenylthio)propionate
CID 350367
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate
CID 54733807
4-hydroxy-6-methyl-3-(phenylsulfanyl)-2H-pyran-2-one
CID 54694326
3-(Phenylthio)-2(5H)-furanone
CID 341958

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-phenylsulfanylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-phenylsulfanylbut-2-enedioate (CID 13075155) is dimethyl (E)-2-phenylsulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-phenylsulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-phenylsulfanylbut-2-enedioate is COC(=O)/C=C(/Sc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-phenylsulfanylbut-2-enedioate?
The InChIKey is PGZIZNVJOBVEDX-CSKARUKUSA-N. The full InChI is InChI=1S/C12H12O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+.
What are the key properties of dimethyl (E)-2-phenylsulfanylbut-2-enedioate?
dimethyl (E)-2-phenylsulfanylbut-2-enedioate has a molecular weight of 252.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-phenylsulfanylbut-2-enedioate is sourced from PubChem (CID 13075155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).