methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

C10H10O2S4 — CID 12947983

IUPACmethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CSC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C10H10O2S4/c1-5-6(2)15-10(14-5)9-13-4-7(16-9)8(11)12-3/h4H,1-3H3
InChIKeyHTPDCQYCPXCYJM-UHFFFAOYSA-N
MW290.46 g/mol
LogP4.34
Rot. Bonds1

About methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 12947983) has the molecular formula C10H10O2S4 and a molecular weight of 290.46 g/mol. Its IUPAC name is methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID12947983
Molecular FormulaC10H10O2S4
Molecular Weight290.46 g/mol
Exact Mass289.96
IUPAC Namemethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CSC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C10H10O2S4/c1-5-6(2)15-10(14-5)9-13-4-7(16-9)8(11)12-3/h4H,1-3H3
InChIKeyHTPDCQYCPXCYJM-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (CID 12947983) is methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is COC(=O)C1=CSC(=C2SC(C)=C(C)S2)S1.
What is the InChIKey of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is HTPDCQYCPXCYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S4/c1-5-6(2)15-10(14-5)9-13-4-7(16-9)8(11)12-3/h4H,1-3H3.
What are the key properties of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 290.46 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 12947983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).