methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate

C12H14O3S — CID 101104986

IUPACmethyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate
SMILESCOC/C(=C/C(=O)OC)Sc1ccccc1
InChIInChI=1S/C12H14O3S/c1-14-9-11(8-12(13)15-2)16-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8-
InChIKeyACDWCDBYQUAKPK-FLIBITNWSA-N
MW238.31 g/mol
LogP2.48
Rot. Bonds5

About methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate

methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate (PubChem CID 101104986) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate
PubChem CID101104986
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate
SMILESCOC/C(=C/C(=O)OC)Sc1ccccc1
InChIInChI=1S/C12H14O3S/c1-14-9-11(8-12(13)15-2)16-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8-
InChIKeyACDWCDBYQUAKPK-FLIBITNWSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
(2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
CID 54733810
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate (CID 101104986) is methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate is COC/C(=C/C(=O)OC)Sc1ccccc1.
What is the InChIKey of methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate?
The InChIKey is ACDWCDBYQUAKPK-FLIBITNWSA-N. The full InChI is InChI=1S/C12H14O3S/c1-14-9-11(8-12(13)15-2)16-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8-.
What are the key properties of methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate?
methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate has a molecular weight of 238.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate is sourced from PubChem (CID 101104986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).