2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile

C13H7ClN2O2S — CID 706763

IUPAC2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H7ClN2O2S/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H
InChIKeyWEYGMQKYVNIHJT-UHFFFAOYSA-N
MW290.73 g/mol
LogP4.27
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile

2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile (PubChem CID 706763) has the molecular formula C13H7ClN2O2S and a molecular weight of 290.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
PubChem CID706763
Molecular FormulaC13H7ClN2O2S
Molecular Weight290.73 g/mol
Exact Mass289.99
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H7ClN2O2S/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H
InChIKeyWEYGMQKYVNIHJT-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

(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 63537773
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126126268
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile (CID 706763) is 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile?
The InChIKey is WEYGMQKYVNIHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2S/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile?
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile 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 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile is sourced from PubChem (CID 706763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).