(E)-2-(benzenesulfonylmethyl)pent-2-enenitrile

C12H13NO2S — CID 91998685

IUPAC(E)-2-(benzenesulfonylmethyl)pent-2-enenitrile
SMILESCC/C=C(\C#N)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-2-6-11(9-13)10-16(14,15)12-7-4-3-5-8-12/h3-8H,2,10H2,1H3/b11-6+
InChIKeyAZDYAVGRDFRPPC-IZZDOVSWSA-N
MW235.31 g/mol
LogP2.32
Rot. Bonds4

About (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile

(E)-2-(benzenesulfonylmethyl)pent-2-enenitrile (PubChem CID 91998685) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonylmethyl)pent-2-enenitrile
PubChem CID91998685
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name(E)-2-(benzenesulfonylmethyl)pent-2-enenitrile
SMILESCC/C=C(\C#N)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-2-6-11(9-13)10-16(14,15)12-7-4-3-5-8-12/h3-8H,2,10H2,1H3/b11-6+
InChIKeyAZDYAVGRDFRPPC-IZZDOVSWSA-N
XLogP2.32
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-bromo-2-methylprop-2-enyl]sulfonylbenzene
CID 11637643
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
ethylsulfonylbenzene;phenol
CID 174951751
(E)-1-(benzenesulfonyl)hept-3-en-2-one
CID 13413825
(2-bromo-3-methylbut-2-enyl)sulfonylbenzene
CID 100962312
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile (CID 91998685) is (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile is CC/C=C(\C#N)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile?
The InChIKey is AZDYAVGRDFRPPC-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-6-11(9-13)10-16(14,15)12-7-4-3-5-8-12/h3-8H,2,10H2,1H3/b11-6+.
What are the key properties of (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile?
(E)-2-(benzenesulfonylmethyl)pent-2-enenitrile has a molecular weight of 235.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonylmethyl)pent-2-enenitrile is sourced from PubChem (CID 91998685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).