4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile

C12H6N2S3 — CID 45140435

IUPAC4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile
SMILESN#Cc1ccc(-n2cc3sc(=S)sc3c2)cc1
InChIInChI=1S/C12H6N2S3/c13-5-8-1-3-9(4-2-8)14-6-10-11(7-14)17-12(15)16-10/h1-4,6-7H
InChIKeyBKZZUDPIALIYJY-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.35
Rot. Bonds1

About 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile

4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile (PubChem CID 45140435) has the molecular formula C12H6N2S3 and a molecular weight of 274.40 g/mol. Its IUPAC name is 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile
PubChem CID45140435
Molecular FormulaC12H6N2S3
Molecular Weight274.40 g/mol
Exact Mass273.97
IUPAC Name4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile
SMILESN#Cc1ccc(-n2cc3sc(=S)sc3c2)cc1
InChIInChI=1S/C12H6N2S3/c13-5-8-1-3-9(4-2-8)14-6-10-11(7-14)17-12(15)16-10/h1-4,6-7H
InChIKeyBKZZUDPIALIYJY-UHFFFAOYSA-N
XLogP4.35
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile?
The IUPAC name of 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile (CID 45140435) is 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile.
What is the SMILES notation for 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile?
The canonical SMILES for 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile is N#Cc1ccc(-n2cc3sc(=S)sc3c2)cc1.
What is the InChIKey of 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile?
The InChIKey is BKZZUDPIALIYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2S3/c13-5-8-1-3-9(4-2-8)14-6-10-11(7-14)17-12(15)16-10/h1-4,6-7H.
What are the key properties of 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile?
4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile has a molecular weight of 274.40 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile is sourced from PubChem (CID 45140435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).