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

C12H16O4S2Se — CID 154733116

IUPACdiethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
SMILESCCOC(=O)/C=C(\SC1C[Se]C=CS1)C(=O)OCC
InChIInChI=1S/C12H16O4S2Se/c1-3-15-10(13)7-9(12(14)16-4-2)18-11-8-19-6-5-17-11/h5-7,11H,3-4,8H2,1-2H3/b9-7-
InChIKeyQZHABAIGDJZGTB-CLFYSBASSA-N
MW367.35 g/mol
LogP2.40
Rot. Bonds6

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

diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate (PubChem CID 154733116) has the molecular formula C12H16O4S2Se and a molecular weight of 367.35 g/mol. Its IUPAC name is diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
PubChem CID154733116
Molecular FormulaC12H16O4S2Se
Molecular Weight367.35 g/mol
Exact Mass367.97
IUPAC Namediethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
SMILESCCOC(=O)/C=C(\SC1C[Se]C=CS1)C(=O)OCC
InChIInChI=1S/C12H16O4S2Se/c1-3-15-10(13)7-9(12(14)16-4-2)18-11-8-19-6-5-17-11/h5-7,11H,3-4,8H2,1-2H3/b9-7-
InChIKeyQZHABAIGDJZGTB-CLFYSBASSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.40
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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Related Compounds

ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate
CID 73427396
ethyl (E)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198664
ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
CID 73427313
bis(2-methylsulfanylpropyl) (Z)-but-2-enedioate
CID 129830112
2-(3'-Methylsulfinyl)propylmalate
CID 129830114
butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
CID 134854964
Ethyl (z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)-2-propenoate
CID 154733070
Dimethyl (z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
CID 154733090
bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate
CID 168679915
ethyl (Z)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198665
1-O-methyl 4-O-(2-methylsulfanylethyl) (E)-but-2-enedioate
CID 20583592
1-[1-(1-Prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethyl prop-2-enoate
CID 22620933

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate (CID 154733116) is diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate is CCOC(=O)/C=C(\SC1C[Se]C=CS1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate?
The InChIKey is QZHABAIGDJZGTB-CLFYSBASSA-N. The full InChI is InChI=1S/C12H16O4S2Se/c1-3-15-10(13)7-9(12(14)16-4-2)18-11-8-19-6-5-17-11/h5-7,11H,3-4,8H2,1-2H3/b9-7-.
What are the key properties of diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate?
diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate has a molecular weight of 367.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate is sourced from PubChem (CID 154733116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).