3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile

C13H7ClN2O2S — CID 63088067

IUPAC3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C13H7ClN2O2S/c14-12-7-9(8-15)1-6-13(12)19-11-4-2-10(3-5-11)16(17)18/h1-7H
InChIKeyBQLXPHDSNCERRI-UHFFFAOYSA-N
MW290.73 g/mol
LogP4.27
Rot. Bonds3

About 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile

3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile (PubChem CID 63088067) has the molecular formula C13H7ClN2O2S and a molecular weight of 290.73 g/mol. Its IUPAC name is 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
PubChem CID63088067
Molecular FormulaC13H7ClN2O2S
Molecular Weight290.73 g/mol
Exact Mass289.99
IUPAC Name3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C13H7ClN2O2S/c14-12-7-9(8-15)1-6-13(12)19-11-4-2-10(3-5-11)16(17)18/h1-7H
InChIKeyBQLXPHDSNCERRI-UHFFFAOYSA-N
XLogP4.27
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 91878204
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 107807208
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid
CID 79139275
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
CID 70984981

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile?
The IUPAC name of 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile (CID 63088067) is 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile?
The InChIKey is BQLXPHDSNCERRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2S/c14-12-7-9(8-15)1-6-13(12)19-11-4-2-10(3-5-11)16(17)18/h1-7H.
What are the key properties of 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile?
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile has a molecular weight of 290.73 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 63088067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).