3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile

C14H11ClN2S — CID 10638751

IUPAC3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2CCl)c(N)c1
InChIInChI=1S/C14H11ClN2S/c15-8-11-3-1-2-4-13(11)18-14-6-5-10(9-16)7-12(14)17/h1-7H,8,17H2
InChIKeyARQNXSMPTNZPDJ-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.03
Rot. Bonds3

About 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile

3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile (PubChem CID 10638751) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile
PubChem CID10638751
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2CCl)c(N)c1
InChIInChI=1S/C14H11ClN2S/c15-8-11-3-1-2-4-13(11)18-14-6-5-10(9-16)7-12(14)17/h1-7H,8,17H2
InChIKeyARQNXSMPTNZPDJ-UHFFFAOYSA-N
XLogP4.03
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile
CID 90798884
4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
CID 113444406
3-amino-4-propan-2-ylsulfanylbenzonitrile
CID 60884054
3,4-bis(chloromethyl)benzonitrile
CID 154362906
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
5-ethyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
CID 11346324
4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
CID 68537823
3-amino-4-(2-phenylsulfanylanilino)benzonitrile
CID 100656068
1-(chloromethyl)-2-(2-methoxyphenyl)sulfanylbenzene
CID 141087077

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile (CID 10638751) is 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile is N#Cc1ccc(Sc2ccccc2CCl)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile?
The InChIKey is ARQNXSMPTNZPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c15-8-11-3-1-2-4-13(11)18-14-6-5-10(9-16)7-12(14)17/h1-7H,8,17H2.
What are the key properties of 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile?
3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile has a molecular weight of 274.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 10638751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).