2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine

C11H6F2S8 — CID 101150687

IUPAC2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine
SMILESFC1(F)CSC2=C(SC1)SC(=C1SC3=C(SC=CS3)S1)S2
InChIInChI=1S/C11H6F2S8/c12-11(13)3-16-7-8(17-4-11)21-10(20-7)9-18-5-6(19-9)15-2-1-14-5/h1-2H,3-4H2
InChIKeyKOOAKVMPKINKID-UHFFFAOYSA-N
MW432.70 g/mol
LogP7.39
Rot. Bonds

About 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine

2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine (PubChem CID 101150687) has the molecular formula C11H6F2S8 and a molecular weight of 432.70 g/mol. Its IUPAC name is 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine.

Molecular Properties

Compound Name2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine
PubChem CID101150687
Molecular FormulaC11H6F2S8
Molecular Weight432.70 g/mol
Exact Mass431.82
IUPAC Name2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine
SMILESFC1(F)CSC2=C(SC1)SC(=C1SC3=C(SC=CS3)S1)S2
InChIInChI=1S/C11H6F2S8/c12-11(13)3-16-7-8(17-4-11)21-10(20-7)9-18-5-6(19-9)15-2-1-14-5/h1-2H,3-4H2
InChIKeyKOOAKVMPKINKID-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine?
The IUPAC name of 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine (CID 101150687) is 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine.
What is the SMILES notation for 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine?
The canonical SMILES for 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine is FC1(F)CSC2=C(SC1)SC(=C1SC3=C(SC=CS3)S1)S2.
What is the InChIKey of 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine?
The InChIKey is KOOAKVMPKINKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2S8/c12-11(13)3-16-7-8(17-4-11)21-10(20-7)9-18-5-6(19-9)15-2-1-14-5/h1-2H,3-4H2.
What are the key properties of 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine?
2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine has a molecular weight of 432.70 g/mol, XLogP of 7.39, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine is sourced from PubChem (CID 101150687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).