ethyl 2-(1,3-dithiol-2-ylidene)acetate

C7H8O2S2 — CID 14245464

IUPACethyl 2-(1,3-dithiol-2-ylidene)acetate
SMILESCCOC(=O)C=C1SC=CS1
InChIInChI=1S/C7H8O2S2/c1-2-9-6(8)5-7-10-3-4-11-7/h3-5H,2H2,1H3
InChIKeySHFMSBSTQMAMPH-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.34
Rot. Bonds2

About ethyl 2-(1,3-dithiol-2-ylidene)acetate

ethyl 2-(1,3-dithiol-2-ylidene)acetate (PubChem CID 14245464) has the molecular formula C7H8O2S2 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiol-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiol-2-ylidene)acetate
PubChem CID14245464
Molecular FormulaC7H8O2S2
Molecular Weight188.27 g/mol
Exact Mass188.00
IUPAC Nameethyl 2-(1,3-dithiol-2-ylidene)acetate
SMILESCCOC(=O)C=C1SC=CS1
InChIInChI=1S/C7H8O2S2/c1-2-9-6(8)5-7-10-3-4-11-7/h3-5H,2H2,1H3
InChIKeySHFMSBSTQMAMPH-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.34
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 3-(methylthio)-2-propenoate, (2E)-
CID 5369325
Ethyl 3-(methylthio)-2-propenoate, (2Z)-
CID 5369326
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CID 20973
Ethyl 3-methylsulfanylprop-2-enoate
CID 518791
Butyl beta-(methylthio)acrylate
CID 71587283
Methyl 3-(methylthio)-(E)-2-propenoate
CID 5369323
2-(Ethylthio)ethyl acrylate
CID 27134
Methyl 3-(methylthio)-(Z)-2-propenoate
CID 5369322
Methyl 3,3-bis(methylsulfanyl)prop-2-enoate
CID 13507703
Ethyl 3,3-bis(methylsulfanyl)prop-2-enoate
CID 13541881
S-methyl thioethylacrylate
CID 22596663
2-Propenoic acid, 3,3'-thiobis-, 1,1'-diethyl ester, (2E,2'E)-
CID 5825729

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiol-2-ylidene)acetate?
The IUPAC name of ethyl 2-(1,3-dithiol-2-ylidene)acetate (CID 14245464) is ethyl 2-(1,3-dithiol-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1,3-dithiol-2-ylidene)acetate?
The canonical SMILES for ethyl 2-(1,3-dithiol-2-ylidene)acetate is CCOC(=O)C=C1SC=CS1.
What is the InChIKey of ethyl 2-(1,3-dithiol-2-ylidene)acetate?
The InChIKey is SHFMSBSTQMAMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S2/c1-2-9-6(8)5-7-10-3-4-11-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-dithiol-2-ylidene)acetate?
ethyl 2-(1,3-dithiol-2-ylidene)acetate has a molecular weight of 188.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiol-2-ylidene)acetate is sourced from PubChem (CID 14245464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).