bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate

C25H16O4S8 — CID 175031183

IUPACbis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate
SMILESCc1c(C(=O)OSc2cccs2)cc(Sc2cccs2)c(C(=O)OSc2cccs2)c1Sc1cccs1
InChIInChI=1S/C25H16O4S8/c1-15-16(24(26)28-36-20-8-4-12-32-20)14-17(34-18-6-2-10-30-18)22(23(15)35-19-7-3-11-31-19)25(27)29-37-21-9-5-13-33-21/h2-14H,1H3
InChIKeyCMRBRJSZNBGIQZ-UHFFFAOYSA-N
MW636.94 g/mol
LogP10.27
Rot. Bonds10

About bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate

bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate (PubChem CID 175031183) has the molecular formula C25H16O4S8 and a molecular weight of 636.94 g/mol. Its IUPAC name is bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate
PubChem CID175031183
Molecular FormulaC25H16O4S8
Molecular Weight636.94 g/mol
Exact Mass635.88
IUPAC Namebis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate
SMILESCc1c(C(=O)OSc2cccs2)cc(Sc2cccs2)c(C(=O)OSc2cccs2)c1Sc1cccs1
InChIInChI=1S/C25H16O4S8/c1-15-16(24(26)28-36-20-8-4-12-32-20)14-17(34-18-6-2-10-30-18)22(23(15)35-19-7-3-11-31-19)25(27)29-37-21-9-5-13-33-21/h2-14H,1H3
InChIKeyCMRBRJSZNBGIQZ-UHFFFAOYSA-N
XLogP10.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.94
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate?
The IUPAC name of bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate (CID 175031183) is bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate?
The canonical SMILES for bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate is Cc1c(C(=O)OSc2cccs2)cc(Sc2cccs2)c(C(=O)OSc2cccs2)c1Sc1cccs1.
What is the InChIKey of bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate?
The InChIKey is CMRBRJSZNBGIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O4S8/c1-15-16(24(26)28-36-20-8-4-12-32-20)14-17(34-18-6-2-10-30-18)22(23(15)35-19-7-3-11-31-19)25(27)29-37-21-9-5-13-33-21/h2-14H,1H3.
What are the key properties of bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate?
bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate has a molecular weight of 636.94 g/mol, XLogP of 10.27, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(thiophen-2-ylsulfanyl) 2-methyl-3,5-bis(thiophen-2-ylsulfanyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 175031183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).