2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile

C10H11ClN2S — CID 86811317

IUPAC2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1CSCCN
InChIInChI=1S/C10H11ClN2S/c11-10-3-1-2-8(9(10)6-13)7-14-5-4-12/h1-3H,4-5,7,12H2
InChIKeyAMFQAUHBYPURPY-UHFFFAOYSA-N
MW226.73 g/mol
LogP2.40
Rot. Bonds4

About 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile

2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile (PubChem CID 86811317) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile
PubChem CID86811317
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1CSCCN
InChIInChI=1S/C10H11ClN2S/c11-10-3-1-2-8(9(10)6-13)7-14-5-4-12/h1-3H,4-5,7,12H2
InChIKeyAMFQAUHBYPURPY-UHFFFAOYSA-N
XLogP2.40
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile?
The IUPAC name of 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile (CID 86811317) is 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile.
What is the SMILES notation for 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile?
The canonical SMILES for 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile is N#Cc1c(Cl)cccc1CSCCN.
What is the InChIKey of 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile?
The InChIKey is AMFQAUHBYPURPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S/c11-10-3-1-2-8(9(10)6-13)7-14-5-4-12/h1-3H,4-5,7,12H2.
What are the key properties of 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile?
2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile has a molecular weight of 226.73 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanylmethyl)-6-chlorobenzonitrile is sourced from PubChem (CID 86811317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).