(E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile

C12H16N2O4S2 — CID 44607973

IUPAC(E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile
SMILESCCCCS(=O)(=O)n1cccc1/C=C(\C#N)S(C)(=O)=O
InChIInChI=1S/C12H16N2O4S2/c1-3-4-8-20(17,18)14-7-5-6-11(14)9-12(10-13)19(2,15)16/h5-7,9H,3-4,8H2,1-2H3/b12-9+
InChIKeyCBRKMCIMGQXXCA-FMIVXFBMSA-N
MW316.40 g/mol
LogP1.38
Rot. Bonds6

About (E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile

(E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile (PubChem CID 44607973) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile
PubChem CID44607973
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name(E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile
SMILESCCCCS(=O)(=O)n1cccc1/C=C(\C#N)S(C)(=O)=O
InChIInChI=1S/C12H16N2O4S2/c1-3-4-8-20(17,18)14-7-5-6-11(14)9-12(10-13)19(2,15)16/h5-7,9H,3-4,8H2,1-2H3/b12-9+
InChIKeyCBRKMCIMGQXXCA-FMIVXFBMSA-N
XLogP1.38
TPSA97.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile (CID 44607973) is (E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile is CCCCS(=O)(=O)n1cccc1/C=C(\C#N)S(C)(=O)=O.
What is the InChIKey of (E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is CBRKMCIMGQXXCA-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-3-4-8-20(17,18)14-7-5-6-11(14)9-12(10-13)19(2,15)16/h5-7,9H,3-4,8H2,1-2H3/b12-9+.
What are the key properties of (E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile?
(E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile has a molecular weight of 316.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 44607973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).