ethyl 2-(1,3-dithian-5-ylidene)acetate

C8H12O2S2 — CID 54028741

IUPACethyl 2-(1,3-dithian-5-ylidene)acetate
SMILESCCOC(=O)C=C1CSCSC1
InChIInChI=1S/C8H12O2S2/c1-2-10-8(9)3-7-4-11-6-12-5-7/h3H,2,4-6H2,1H3
InChIKeyLEBIEBUBSCZGGW-UHFFFAOYSA-N
MW204.32 g/mol
LogP1.91
Rot. Bonds2

About ethyl 2-(1,3-dithian-5-ylidene)acetate

ethyl 2-(1,3-dithian-5-ylidene)acetate (PubChem CID 54028741) has the molecular formula C8H12O2S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is ethyl 2-(1,3-dithian-5-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithian-5-ylidene)acetate
PubChem CID54028741
Molecular FormulaC8H12O2S2
Molecular Weight204.32 g/mol
Exact Mass204.03
IUPAC Nameethyl 2-(1,3-dithian-5-ylidene)acetate
SMILESCCOC(=O)C=C1CSCSC1
InChIInChI=1S/C8H12O2S2/c1-2-10-8(9)3-7-4-11-6-12-5-7/h3H,2,4-6H2,1H3
InChIKeyLEBIEBUBSCZGGW-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

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ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
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butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
CID 134854964
Ethyl 2-(1,3-dithian-5-ylidene)-2-fluoroacetate
CID 85544269
(E)-Ethyl 4,4-bis(ethylthio)-2-methylbut-2-enoate
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3-(Methylthio)propyl 2-methylbut-2-enoate
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Ethyl 2-(thian-4-ylidene)acetate
CID 10607604
1,3-Dithianylmethyl methacrylate
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Ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate
CID 54004383
ethyl (E)-3-(1,3-dithian-2-yl)-2-methylprop-2-enoate
CID 88443780
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithian-5-ylidene)acetate?
The IUPAC name of ethyl 2-(1,3-dithian-5-ylidene)acetate (CID 54028741) is ethyl 2-(1,3-dithian-5-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1,3-dithian-5-ylidene)acetate?
The canonical SMILES for ethyl 2-(1,3-dithian-5-ylidene)acetate is CCOC(=O)C=C1CSCSC1.
What is the InChIKey of ethyl 2-(1,3-dithian-5-ylidene)acetate?
The InChIKey is LEBIEBUBSCZGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S2/c1-2-10-8(9)3-7-4-11-6-12-5-7/h3H,2,4-6H2,1H3.
What are the key properties of ethyl 2-(1,3-dithian-5-ylidene)acetate?
ethyl 2-(1,3-dithian-5-ylidene)acetate has a molecular weight of 204.32 g/mol, XLogP of 1.91, 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-dithian-5-ylidene)acetate is sourced from PubChem (CID 54028741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).