dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate

C7H10O4S2 — CID 6313955

IUPACdimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate
SMILESCOC(=O)/C(S)=C(\SC)C(=O)OC
InChIInChI=1S/C7H10O4S2/c1-10-6(8)4(12)5(13-3)7(9)11-2/h12H,1-3H3/b5-4+
InChIKeyUZIBLEMTXVBNLB-SNAWJCMRSA-N
MW222.29 g/mol
LogP0.84
Rot. Bonds3

About dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate

dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate (PubChem CID 6313955) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate
PubChem CID6313955
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Namedimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate
SMILESCOC(=O)/C(S)=C(\SC)C(=O)OC
InChIInChI=1S/C7H10O4S2/c1-10-6(8)4(12)5(13-3)7(9)11-2/h12H,1-3H3/b5-4+
InChIKeyUZIBLEMTXVBNLB-SNAWJCMRSA-N
XLogP0.84
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
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 2-thioxo-1,3-dithiole-4,5-dicarboxylate
CID 547914
2-Oxo-4,5-bis(methoxycarbonyl)-1,3-dithiole
CID 10900557
Tetramethyl 1,4-dithiine-2,3,5,6-tetracarboxylate
CID 13308073
4,5-Dicarbomethoxy-1,3-dithiole
CID 12485891
dimethyl (E)-2-methylsulfanylbut-2-enedioate
CID 139245148
methyl (E)-3-fluoro-2-methylsulfanylbut-2-enoate
CID 129214394
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
Dimethyl 5,6-dihydro-1,4-dithiin-2,3-dicarboxylate
CID 14568551
5,6-Dihydro-2-methyl-3-methoxycarbonyl-1,4-dithiiin
CID 548118
Dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate
CID 613082
dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
CID 6914047

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate (CID 6313955) is dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate is COC(=O)/C(S)=C(\SC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate?
The InChIKey is UZIBLEMTXVBNLB-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O4S2/c1-10-6(8)4(12)5(13-3)7(9)11-2/h12H,1-3H3/b5-4+.
What are the key properties of dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate?
dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate has a molecular weight of 222.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-methylsulfanyl-3-sulfanylbut-2-enedioate is sourced from PubChem (CID 6313955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).