methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate

C8H10O2S2Se — CID 154733061

IUPACmethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C=C\SC1C[Se]C=CS1
InChIInChI=1S/C8H10O2S2Se/c1-10-7(9)2-3-11-8-6-13-5-4-12-8/h2-5,8H,6H2,1H3/b3-2-
InChIKeyZWFOPKHIIIZNEQ-IHWYPQMZSA-N
MW281.26 g/mol
LogP2.07
Rot. Bonds3

About methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate

methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate (PubChem CID 154733061) has the molecular formula C8H10O2S2Se and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate
PubChem CID154733061
Molecular FormulaC8H10O2S2Se
Molecular Weight281.26 g/mol
Exact Mass281.93
IUPAC Namemethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C=C\SC1C[Se]C=CS1
InChIInChI=1S/C8H10O2S2Se/c1-10-7(9)2-3-11-8-6-13-5-4-12-8/h2-5,8H,6H2,1H3/b3-2-
InChIKeyZWFOPKHIIIZNEQ-IHWYPQMZSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate (CID 154733061) is methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate is COC(=O)/C=C\SC1C[Se]C=CS1.
What is the InChIKey of methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate?
The InChIKey is ZWFOPKHIIIZNEQ-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H10O2S2Se/c1-10-7(9)2-3-11-8-6-13-5-4-12-8/h2-5,8H,6H2,1H3/b3-2-.
What are the key properties of methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate?
methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate has a molecular weight of 281.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate is sourced from PubChem (CID 154733061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).