(E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile

C10H10N2S — CID 70509887

IUPAC(E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1cc(N)ccc1/C=C/C#N
InChIInChI=1S/C10H10N2S/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-5,7H,12H2,1H3/b3-2+
InChIKeyJQAMKEFNZHTNRL-NSCUHMNNSA-N
MW190.27 g/mol
LogP2.53
Rot. Bonds2

About (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile

(E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile (PubChem CID 70509887) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile
PubChem CID70509887
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name(E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1cc(N)ccc1/C=C/C#N
InChIInChI=1S/C10H10N2S/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-5,7H,12H2,1H3/b3-2+
InChIKeyJQAMKEFNZHTNRL-NSCUHMNNSA-N
XLogP2.53
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile (CID 70509887) is (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile is CSc1cc(N)ccc1/C=C/C#N.
What is the InChIKey of (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is JQAMKEFNZHTNRL-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10N2S/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-5,7H,12H2,1H3/b3-2+.
What are the key properties of (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile?
(E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 190.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-2-methylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 70509887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).