2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate

C17H14O2S9 — CID 23635307

IUPAC2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate
SMILESO=C(OCCC1CSC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S1)c1ccsc1
InChIInChI=1S/C17H14O2S9/c18-11(9-2-4-20-7-9)19-3-1-10-8-23-14-15(24-10)28-17(27-14)16-25-12-13(26-16)22-6-5-21-12/h2,4,7,10H,1,3,5-6,8H2
InChIKeyIAVGHFCMLSTRMY-UHFFFAOYSA-N
MW538.90 g/mol
LogP7.96
Rot. Bonds4

About 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate

2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate (PubChem CID 23635307) has the molecular formula C17H14O2S9 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate.

Molecular Properties

Compound Name2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate
PubChem CID23635307
Molecular FormulaC17H14O2S9
Molecular Weight538.90 g/mol
Exact Mass537.85
IUPAC Name2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate
SMILESO=C(OCCC1CSC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S1)c1ccsc1
InChIInChI=1S/C17H14O2S9/c18-11(9-2-4-20-7-9)19-3-1-10-8-23-14-15(24-10)28-17(27-14)16-25-12-13(26-16)22-6-5-21-12/h2,4,7,10H,1,3,5-6,8H2
InChIKeyIAVGHFCMLSTRMY-UHFFFAOYSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate?
The IUPAC name of 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate (CID 23635307) is 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate.
What is the SMILES notation for 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate?
The canonical SMILES for 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate is O=C(OCCC1CSC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S1)c1ccsc1.
What is the InChIKey of 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate?
The InChIKey is IAVGHFCMLSTRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S9/c18-11(9-2-4-20-7-9)19-3-1-10-8-23-14-15(24-10)28-17(27-14)16-25-12-13(26-16)22-6-5-21-12/h2,4,7,10H,1,3,5-6,8H2.
What are the key properties of 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate?
2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate has a molecular weight of 538.90 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate is sourced from PubChem (CID 23635307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).