methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate

C10H8O2S4 — CID 15194392

IUPACmethyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C10H8O2S4/c1-12-8(11)3-2-7-6-15-10(16-7)9-13-4-5-14-9/h2-6H,1H3/b3-2+
InChIKeyYURSCZHWDRYSGL-NSCUHMNNSA-N
MW288.44 g/mol
LogP4.11
Rot. Bonds2

About methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate

methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate (PubChem CID 15194392) has the molecular formula C10H8O2S4 and a molecular weight of 288.44 g/mol. Its IUPAC name is methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate
PubChem CID15194392
Molecular FormulaC10H8O2S4
Molecular Weight288.44 g/mol
Exact Mass287.94
IUPAC Namemethyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C10H8O2S4/c1-12-8(11)3-2-7-6-15-10(16-7)9-13-4-5-14-9/h2-6H,1H3/b3-2+
InChIKeyYURSCZHWDRYSGL-NSCUHMNNSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 12947983
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CID 101022851
dimethyl 2-[(2E,4E,6E)-8-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octa-2,4,6-trienylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101925545
Methyl 1-methylthiopyran-2-carboxylate
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2,6(7)-Dimethyl-3-ethoxycarbonyltetrathiafulvalene
CID 5373695
Dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11759030
dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
CID 13120079
Ethyl 1-prop-2-enylthiophen-1-ium-2-carboxylate
CID 87404698
Ethyl 1-bromo-1-methylthiophene-2-carboxylate
CID 87805284
Methyl 1-(oxomethylidene)thiophene-2-carboxylate
CID 141102907
ethane;methyl (2E,4Z)-4-ethenylsulfanylhexa-2,4-dienoate
CID 144241039

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate (CID 15194392) is methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate is COC(=O)/C=C/C1=CSC(=C2SC=CS2)S1.
What is the InChIKey of methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate?
The InChIKey is YURSCZHWDRYSGL-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8O2S4/c1-12-8(11)3-2-7-6-15-10(16-7)9-13-4-5-14-9/h2-6H,1H3/b3-2+.
What are the key properties of methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate?
methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate has a molecular weight of 288.44 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate is sourced from PubChem (CID 15194392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).