ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate

C8H12O2S2 — CID 73427396

IUPACethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1SCCS1
InChIInChI=1S/C8H12O2S2/c1-2-10-7(9)3-4-8-11-5-6-12-8/h3-4,8H,2,5-6H2,1H3/b4-3+
InChIKeyMJRCBULVUSDZPE-ONEGZZNKSA-N
MW204.32 g/mol
LogP1.91
Rot. Bonds3

About ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate

ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate (PubChem CID 73427396) has the molecular formula C8H12O2S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate
PubChem CID73427396
Molecular FormulaC8H12O2S2
Molecular Weight204.32 g/mol
Exact Mass204.03
IUPAC Nameethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1SCCS1
InChIInChI=1S/C8H12O2S2/c1-2-10-7(9)3-4-8-11-5-6-12-8/h3-4,8H,2,5-6H2,1H3/b4-3+
InChIKeyMJRCBULVUSDZPE-ONEGZZNKSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198664
ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
CID 73427313
4-ethylsulfanyl-2H-furan-5-one
CID 102597207
2-Acetoxy-2,5-dihydrothiophene
CID 129784804
bis(2-methylsulfanylpropyl) (Z)-but-2-enedioate
CID 129830112
butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
CID 134854964
Diethyl (z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
CID 154733116
ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate
CID 13402520
(E)-Ethyl 4,4-bis(ethylthio)-2-methylbut-2-enoate
CID 5370420
2,6(7)-Dimethyl-3-ethoxycarbonyltetrathiafulvalene
CID 5373695
ethyl (Z)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198665
2-(2-Methylsulfanylacetyl)sulfanylethyl prop-2-enoate
CID 18720572

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate (CID 73427396) is ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate is CCOC(=O)/C=C/C1SCCS1.
What is the InChIKey of ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate?
The InChIKey is MJRCBULVUSDZPE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12O2S2/c1-2-10-7(9)3-4-8-11-5-6-12-8/h3-4,8H,2,5-6H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate?
ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate has a molecular weight of 204.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate is sourced from PubChem (CID 73427396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).