dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate

C6H8O4S2 — CID 6914047

IUPACdimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
SMILESCOC(=O)/C(S)=C(/S)C(=O)OC
InChIInChI=1S/C6H8O4S2/c1-9-5(7)3(11)4(12)6(8)10-2/h11-12H,1-2H3/b4-3-
InChIKeyGRMNXHPDTRRBNO-ARJAWSKDSA-N
MW208.26 g/mol
LogP0.40
Rot. Bonds2

About dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate

dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate (PubChem CID 6914047) has the molecular formula C6H8O4S2 and a molecular weight of 208.26 g/mol. Its IUPAC name is dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
PubChem CID6914047
Molecular FormulaC6H8O4S2
Molecular Weight208.26 g/mol
Exact Mass207.99
IUPAC Namedimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
SMILESCOC(=O)/C(S)=C(/S)C(=O)OC
InChIInChI=1S/C6H8O4S2/c1-9-5(7)3(11)4(12)6(8)10-2/h11-12H,1-2H3/b4-3-
InChIKeyGRMNXHPDTRRBNO-ARJAWSKDSA-N
XLogP0.40
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl oxalate
CID 11120
methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate
CID 6914069
dimethyl oxalate;hydrochloride
CID 172754902
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
CID 87195360
dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate
CID 54027121
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
methyl 2-methoxy-2-sulfinylacetate
CID 134988615
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
CID 87704486
CID 87704486
ethane;methyl 2-oxopropanoate
CID 142946473
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate (CID 6914047) is dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate is COC(=O)/C(S)=C(/S)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate?
The InChIKey is GRMNXHPDTRRBNO-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8O4S2/c1-9-5(7)3(11)4(12)6(8)10-2/h11-12H,1-2H3/b4-3-.
What are the key properties of dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate?
dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate has a molecular weight of 208.26 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate is sourced from PubChem (CID 6914047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).