4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile

C15H10N2O3S — CID 43801539

IUPAC4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H10N2O3S/c16-9-11-5-7-12(8-6-11)14(18)10-21-15-4-2-1-3-13(15)17(19)20/h1-8H,10H2
InChIKeySIRGQKANDSNIKK-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.44
Rot. Bonds5

About 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile

4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile (PubChem CID 43801539) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
PubChem CID43801539
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H10N2O3S/c16-9-11-5-7-12(8-6-11)14(18)10-21-15-4-2-1-3-13(15)17(19)20/h1-8H,10H2
InChIKeySIRGQKANDSNIKK-UHFFFAOYSA-N
XLogP3.44
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801566
1-(3,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801532
4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile
CID 61290551
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992512
2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 43801544
4-cyano-N-(2-nitrophenyl)benzamide
CID 103601565
1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
CID 43793891
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile?
The IUPAC name of 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile (CID 43801539) is 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile?
The canonical SMILES for 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile is N#Cc1ccc(C(=O)CSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile?
The InChIKey is SIRGQKANDSNIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S/c16-9-11-5-7-12(8-6-11)14(18)10-21-15-4-2-1-3-13(15)17(19)20/h1-8H,10H2.
What are the key properties of 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile?
4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile has a molecular weight of 298.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile is sourced from PubChem (CID 43801539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).