dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate

C10H12O4S2Se — CID 154733090

IUPACdimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
SMILESCOC(=O)/C=C(\SC1C[Se]C=CS1)C(=O)OC
InChIInChI=1S/C10H12O4S2Se/c1-13-8(11)5-7(10(12)14-2)16-9-6-17-4-3-15-9/h3-5,9H,6H2,1-2H3/b7-5-
InChIKeyIDIVWUBHTPCVHL-ALCCZGGFSA-N
MW339.30 g/mol
LogP1.62
Rot. Bonds4

About dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate

dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate (PubChem CID 154733090) has the molecular formula C10H12O4S2Se and a molecular weight of 339.30 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
PubChem CID154733090
Molecular FormulaC10H12O4S2Se
Molecular Weight339.30 g/mol
Exact Mass339.93
IUPAC Namedimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
SMILESCOC(=O)/C=C(\SC1C[Se]C=CS1)C(=O)OC
InChIInChI=1S/C10H12O4S2Se/c1-13-8(11)5-7(10(12)14-2)16-9-6-17-4-3-15-9/h3-5,9H,6H2,1-2H3/b7-5-
InChIKeyIDIVWUBHTPCVHL-ALCCZGGFSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate (CID 154733090) is dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate is COC(=O)/C=C(\SC1C[Se]C=CS1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate?
The InChIKey is IDIVWUBHTPCVHL-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H12O4S2Se/c1-13-8(11)5-7(10(12)14-2)16-9-6-17-4-3-15-9/h3-5,9H,6H2,1-2H3/b7-5-.
What are the key properties of dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate?
dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate has a molecular weight of 339.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate is sourced from PubChem (CID 154733090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).