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

C7H10O4S2 — CID 15819640

IUPACdimethyl (Z)-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-PLNGDYQASA-N
MW222.29 g/mol
LogP0.84
Rot. Bonds3

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

dimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate (PubChem CID 15819640) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is dimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate
PubChem CID15819640
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Namedimethyl (Z)-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-PLNGDYQASA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate (CID 15819640) is dimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate is COC(=O)/C(S)=C(/SC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate?
The InChIKey is UZIBLEMTXVBNLB-PLNGDYQASA-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 (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate?
dimethyl (Z)-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 (Z)-2-methylsulfanyl-3-sulfanylbut-2-enedioate is sourced from PubChem (CID 15819640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).