(E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile

C13H15NS — CID 57395747

IUPAC(E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile
SMILESCC(C)(C)c1ccc(S/C=C/C#N)cc1
InChIInChI=1S/C13H15NS/c1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14/h4-8,10H,1-3H3/b10-4+
InChIKeyPKSHIYLBHNFKJX-ONNFQVAWSA-N
MW217.34 g/mol
LogP4.11
Rot. Bonds2

About (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile

(E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile (PubChem CID 57395747) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile
PubChem CID57395747
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name(E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile
SMILESCC(C)(C)c1ccc(S/C=C/C#N)cc1
InChIInChI=1S/C13H15NS/c1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14/h4-8,10H,1-3H3/b10-4+
InChIKeyPKSHIYLBHNFKJX-ONNFQVAWSA-N
XLogP4.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile (CID 57395747) is (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile is CC(C)(C)c1ccc(S/C=C/C#N)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile?
The InChIKey is PKSHIYLBHNFKJX-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H15NS/c1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14/h4-8,10H,1-3H3/b10-4+.
What are the key properties of (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile?
(E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile has a molecular weight of 217.34 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)sulfanylprop-2-enenitrile is sourced from PubChem (CID 57395747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).