5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile

C13H9ClN2S — CID 91880333

IUPAC5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile
SMILESN#Cc1cc(Sc2ccc(N)cc2)ccc1Cl
InChIInChI=1S/C13H9ClN2S/c14-13-6-5-12(7-9(13)8-15)17-11-3-1-10(16)2-4-11/h1-7H,16H2
InChIKeyBXEQKODWTUWTDR-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.95
Rot. Bonds2

About 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile

5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile (PubChem CID 91880333) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile.

Molecular Properties

Compound Name5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile
PubChem CID91880333
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile
SMILESN#Cc1cc(Sc2ccc(N)cc2)ccc1Cl
InChIInChI=1S/C13H9ClN2S/c14-13-6-5-12(7-9(13)8-15)17-11-3-1-10(16)2-4-11/h1-7H,16H2
InChIKeyBXEQKODWTUWTDR-UHFFFAOYSA-N
XLogP3.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)sulfanylaniline
CID 8765
5-(4-chlorophenyl)sulfanyl-2-hydroxybenzonitrile
CID 91877020
4-(4-amino-3-chlorophenyl)sulfanylbenzonitrile
CID 91667901
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride
CID 172767370
4-(4-aminophenyl)sulfanylbenzene-1,2-diamine
CID 10130826
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile
CID 622823
4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile
CID 91876795
4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
CID 91876810
4-amino-2-chlorobenzonitrile;ethane
CID 144555120

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile?
The IUPAC name of 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile (CID 91880333) is 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile.
What is the SMILES notation for 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile?
The canonical SMILES for 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile is N#Cc1cc(Sc2ccc(N)cc2)ccc1Cl.
What is the InChIKey of 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile?
The InChIKey is BXEQKODWTUWTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-13-6-5-12(7-9(13)8-15)17-11-3-1-10(16)2-4-11/h1-7H,16H2.
What are the key properties of 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile?
5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile has a molecular weight of 260.75 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile is sourced from PubChem (CID 91880333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).