2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile

C10H11ClN2S — CID 91881699

IUPAC2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile
SMILESCCc1cc(Cl)c(SCC#N)cc1N
InChIInChI=1S/C10H11ClN2S/c1-2-7-5-8(11)10(6-9(7)13)14-4-3-12/h5-6H,2,4,13H2,1H3
InChIKeyFPJAQXLYMXNFFM-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.10
Rot. Bonds3

About 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile

2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile (PubChem CID 91881699) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile
PubChem CID91881699
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile
SMILESCCc1cc(Cl)c(SCC#N)cc1N
InChIInChI=1S/C10H11ClN2S/c1-2-7-5-8(11)10(6-9(7)13)14-4-3-12/h5-6H,2,4,13H2,1H3
InChIKeyFPJAQXLYMXNFFM-UHFFFAOYSA-N
XLogP3.10
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile?
The IUPAC name of 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile (CID 91881699) is 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile is CCc1cc(Cl)c(SCC#N)cc1N.
What is the InChIKey of 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile?
The InChIKey is FPJAQXLYMXNFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S/c1-2-7-5-8(11)10(6-9(7)13)14-4-3-12/h5-6H,2,4,13H2,1H3.
What are the key properties of 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile?
2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile has a molecular weight of 226.73 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile is sourced from PubChem (CID 91881699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).