3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

C14H6ClF2N3S — CID 107809056

IUPAC3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c(Cl)c1
InChIInChI=1S/C14H6ClF2N3S/c15-8-5-7(6-18)1-4-11(8)20-13-10(19-14(20)21)3-2-9(16)12(13)17/h1-5H,(H,19,21)
InChIKeyHODBFSYDWPFPLL-UHFFFAOYSA-N
MW321.74 g/mol
LogP4.49
Rot. Bonds1

About 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (PubChem CID 107809056) has the molecular formula C14H6ClF2N3S and a molecular weight of 321.74 g/mol. Its IUPAC name is 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
PubChem CID107809056
Molecular FormulaC14H6ClF2N3S
Molecular Weight321.74 g/mol
Exact Mass320.99
IUPAC Name3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c(Cl)c1
InChIInChI=1S/C14H6ClF2N3S/c15-8-5-7(6-18)1-4-11(8)20-13-10(19-14(20)21)3-2-9(16)12(13)17/h1-5H,(H,19,21)
InChIKeyHODBFSYDWPFPLL-UHFFFAOYSA-N
XLogP4.49
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (CID 107809056) is 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is N#Cc1ccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The InChIKey is HODBFSYDWPFPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF2N3S/c15-8-5-7(6-18)1-4-11(8)20-13-10(19-14(20)21)3-2-9(16)12(13)17/h1-5H,(H,19,21).
What are the key properties of 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile has a molecular weight of 321.74 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 107809056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).