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

C9H12O2S2Se — CID 154733070

IUPACethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate
SMILESCCOC(=O)/C=C\SC1C[Se]C=CS1
InChIInChI=1S/C9H12O2S2Se/c1-2-11-8(10)3-4-12-9-7-14-6-5-13-9/h3-6,9H,2,7H2,1H3/b4-3-
InChIKeyWTPMTCLKEOAZSP-ARJAWSKDSA-N
MW295.29 g/mol
LogP2.46
Rot. Bonds4

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

ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate (PubChem CID 154733070) has the molecular formula C9H12O2S2Se and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate
PubChem CID154733070
Molecular FormulaC9H12O2S2Se
Molecular Weight295.29 g/mol
Exact Mass295.94
IUPAC Nameethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate
SMILESCCOC(=O)/C=C\SC1C[Se]C=CS1
InChIInChI=1S/C9H12O2S2Se/c1-2-11-8(10)3-4-12-9-7-14-6-5-13-9/h3-6,9H,2,7H2,1H3/b4-3-
InChIKeyWTPMTCLKEOAZSP-ARJAWSKDSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.46
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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Related Compounds

2-(Methylthio)ethyl acrylate
CID 20973
S-methyl thioethylacrylate
CID 22596663
2,3-Dihydro-1,4-thiaselenin-2-yl methacrylate
CID 129751774
Prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate
CID 11770793
Ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257
Methyl (z)-3-(2,3-dihydro-1,4-thiaselenin-2-yl-sulfanyl)-prop-2-enoate
CID 154733061
Dimethyl (z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
CID 154733090
Diethyl (z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
CID 154733116
Methyl 3-(1,3-thiaselenol-2-ylmethylselanyl)prop-2-enoate
CID 178336833
Ethyl 3-(1,3-thiaselenol-2-ylmethylselanyl)prop-2-enoate
CID 178336834
ethyl (Z)-3-butylsulfanylprop-2-enoate
CID 5383934
ethyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
CID 5383955

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate (CID 154733070) is ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate is CCOC(=O)/C=C\SC1C[Se]C=CS1.
What is the InChIKey of ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate?
The InChIKey is WTPMTCLKEOAZSP-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H12O2S2Se/c1-2-11-8(10)3-4-12-9-7-14-6-5-13-9/h3-6,9H,2,7H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate?
ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate has a molecular weight of 295.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)prop-2-enoate is sourced from PubChem (CID 154733070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).