dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate

C8H12O4S2 — CID 54027121

IUPACdimethyl 2,3-bis(methylsulfanyl)but-2-enedioate
SMILESCOC(=O)C(SC)=C(SC)C(=O)OC
InChIInChI=1S/C8H12O4S2/c1-11-7(9)5(13-3)6(14-4)8(10)12-2/h1-4H3
InChIKeyLCZBJYAJMJNMPJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.27
Rot. Bonds4

About dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate

dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate (PubChem CID 54027121) has the molecular formula C8H12O4S2 and a molecular weight of 236.31 g/mol. Its IUPAC name is dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2,3-bis(methylsulfanyl)but-2-enedioate
PubChem CID54027121
Molecular FormulaC8H12O4S2
Molecular Weight236.31 g/mol
Exact Mass236.02
IUPAC Namedimethyl 2,3-bis(methylsulfanyl)but-2-enedioate
SMILESCOC(=O)C(SC)=C(SC)C(=O)OC
InChIInChI=1S/C8H12O4S2/c1-11-7(9)5(13-3)6(14-4)8(10)12-2/h1-4H3
InChIKeyLCZBJYAJMJNMPJ-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl oxalate
CID 11120
dimethyl oxalate;hydrochloride
CID 172754902
dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
CID 6914047
dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate
CID 11086754
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
methyl 2-methoxy-2-sulfinylacetate
CID 134988615
CID 87704486
CID 87704486
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801
ethane;2-methoxy-2-oxoacetic acid
CID 175061457

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate?
The IUPAC name of dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate (CID 54027121) is dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate.
What is the SMILES notation for dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate?
The canonical SMILES for dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate is COC(=O)C(SC)=C(SC)C(=O)OC.
What is the InChIKey of dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate?
The InChIKey is LCZBJYAJMJNMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S2/c1-11-7(9)5(13-3)6(14-4)8(10)12-2/h1-4H3.
What are the key properties of dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate?
dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate has a molecular weight of 236.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate is sourced from PubChem (CID 54027121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).