dimethyl (Z)-2-methylsulfanylbut-2-enedioate

C7H10O4S — CID 13115070

IUPACdimethyl (Z)-2-methylsulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(\SC)C(=O)OC
InChIInChI=1S/C7H10O4S/c1-10-6(8)4-5(12-3)7(9)11-2/h4H,1-3H3/b5-4-
InChIKeyXYTLVUMBYITHKO-PLNGDYQASA-N
MW190.22 g/mol
LogP0.58
Rot. Bonds3

About dimethyl (Z)-2-methylsulfanylbut-2-enedioate

dimethyl (Z)-2-methylsulfanylbut-2-enedioate (PubChem CID 13115070) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is dimethyl (Z)-2-methylsulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-methylsulfanylbut-2-enedioate
PubChem CID13115070
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Namedimethyl (Z)-2-methylsulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(\SC)C(=O)OC
InChIInChI=1S/C7H10O4S/c1-10-6(8)4-5(12-3)7(9)11-2/h4H,1-3H3/b5-4-
InChIKeyXYTLVUMBYITHKO-PLNGDYQASA-N
XLogP0.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.58
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

dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate
CID 15906226
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
dimethyl 2-methylbut-2-enedioate
CID 12045
dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
CID 134340625
dimethyl 2-chlorobut-2-enedioate
CID 29567
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
CID 24808866
methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate
CID 163992511
dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate
CID 54027121
dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate
CID 2826077
dimethyl 2-trimethylsilylbut-2-enedioate
CID 74006532
dimethyl 2-(bromomethyl)but-2-enedioate
CID 54512079

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-methylsulfanylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-methylsulfanylbut-2-enedioate (CID 13115070) is dimethyl (Z)-2-methylsulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-methylsulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-methylsulfanylbut-2-enedioate is COC(=O)/C=C(\SC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-methylsulfanylbut-2-enedioate?
The InChIKey is XYTLVUMBYITHKO-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10O4S/c1-10-6(8)4-5(12-3)7(9)11-2/h4H,1-3H3/b5-4-.
What are the key properties of dimethyl (Z)-2-methylsulfanylbut-2-enedioate?
dimethyl (Z)-2-methylsulfanylbut-2-enedioate has a molecular weight of 190.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-methylsulfanylbut-2-enedioate is sourced from PubChem (CID 13115070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).