dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C16H16O4S7 — CID 10962098

IUPACdimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC(SC)=C(SC)S3)S2)S1
InChIInChI=1S/C16H16O4S7/c1-19-11(17)9-10(12(18)20-2)25-13(24-9)7-5-6-8(23-7)14-26-15(21-3)16(22-4)27-14/h5-6H2,1-4H3
InChIKeyOUUUKTOQKLPFBS-UHFFFAOYSA-N
MW496.77 g/mol
LogP6.22
Rot. Bonds4

About dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 10962098) has the molecular formula C16H16O4S7 and a molecular weight of 496.77 g/mol. Its IUPAC name is dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID10962098
Molecular FormulaC16H16O4S7
Molecular Weight496.77 g/mol
Exact Mass495.91
IUPAC Namedimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC(SC)=C(SC)S3)S2)S1
InChIInChI=1S/C16H16O4S7/c1-19-11(17)9-10(12(18)20-2)25-13(24-9)7-5-6-8(23-7)14-26-15(21-3)16(22-4)27-14/h5-6H2,1-4H3
InChIKeyOUUUKTOQKLPFBS-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.77
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

Dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10619673
Dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10984168
Dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11834120
Dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101475335
Dimethyl 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101563488
Dimethyl 2-[[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-2-(1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methyl]-1,3-dithiole-4,5-dicarboxylate
CID 101688781
Dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102098883
Dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 132599699
Dimethyl 2-[4-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 132915812
Dimethyl 2-[4-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 132915813
Dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 132915814
Dimethyl 2-[4-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 132915815

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 10962098) is dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC(SC)=C(SC)S3)S2)S1.
What is the InChIKey of dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is OUUUKTOQKLPFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S7/c1-19-11(17)9-10(12(18)20-2)25-13(24-9)7-5-6-8(23-7)14-26-15(21-3)16(22-4)27-14/h5-6H2,1-4H3.
What are the key properties of dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 496.77 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 10962098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).