2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione

C7H4S7 — CID 177415678

IUPAC2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
SMILESS=c1sc2c(s1)SC(=C1SCCS1)S2
InChIInChI=1S/C7H4S7/c8-7-13-5-6(14-7)12-4(11-5)3-9-1-2-10-3/h1-2H2
InChIKeyWFZCIEHEYWTVRQ-UHFFFAOYSA-N
MW312.58 g/mol
LogP5.34
Rot. Bonds

About 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione

2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione (PubChem CID 177415678) has the molecular formula C7H4S7 and a molecular weight of 312.58 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
PubChem CID177415678
Molecular FormulaC7H4S7
Molecular Weight312.58 g/mol
Exact Mass311.84
IUPAC Name2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
SMILESS=c1sc2c(s1)SC(=C1SCCS1)S2
InChIInChI=1S/C7H4S7/c8-7-13-5-6(14-7)12-4(11-5)3-9-1-2-10-3/h1-2H2
InChIKeyWFZCIEHEYWTVRQ-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
The IUPAC name of 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione (CID 177415678) is 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
The canonical SMILES for 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione is S=c1sc2c(s1)SC(=C1SCCS1)S2.
What is the InChIKey of 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
The InChIKey is WFZCIEHEYWTVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4S7/c8-7-13-5-6(14-7)12-4(11-5)3-9-1-2-10-3/h1-2H2.
What are the key properties of 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione?
2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione has a molecular weight of 312.58 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione is sourced from PubChem (CID 177415678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).