dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate

C16H10O4S7 — CID 15257941

IUPACdimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4C=CSC=C4)S3)S2)S1
InChIInChI=1S/C16H10O4S7/c1-19-10(17)8-9(11(18)20-2)23-13(22-8)14-26-15-16(27-14)25-12(24-15)7-3-5-21-6-4-7/h3-6H,1-2H3
InChIKeyCEGDAPVSTIKAOG-UHFFFAOYSA-N
MW490.72 g/mol
LogP6.22
Rot. Bonds2

About dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 15257941) has the molecular formula C16H10O4S7 and a molecular weight of 490.72 g/mol. Its IUPAC name is dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID15257941
Molecular FormulaC16H10O4S7
Molecular Weight490.72 g/mol
Exact Mass489.86
IUPAC Namedimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4C=CSC=C4)S3)S2)S1
InChIInChI=1S/C16H10O4S7/c1-19-10(17)8-9(11(18)20-2)23-13(22-8)14-26-15-16(27-14)25-12(24-15)7-3-5-21-6-4-7/h3-6H,1-2H3
InChIKeyCEGDAPVSTIKAOG-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.72
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

Dimethyl 2-[3-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10875992
Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11115058
Dimethyl 2-thiopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 12381509
Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-ditellurol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 12964895
Dimethyl 2-(2-pyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 15854236
Dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101160239
Dimethyl 2-[2-(5-pyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101241009
Dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101241011
Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[5-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101479795
Dimethyl 2-[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101576950
Dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102045375
Dimethyl 2-[3-[5-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102045376

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 15257941) is dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4C=CSC=C4)S3)S2)S1.
What is the InChIKey of dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is CEGDAPVSTIKAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4S7/c1-19-10(17)8-9(11(18)20-2)23-13(22-8)14-26-15-16(27-14)25-12(24-15)7-3-5-21-6-4-7/h3-6H,1-2H3.
What are the key properties of dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 490.72 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 15257941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).