4-(1-methylimidazol-2-yl)sulfonylbutanenitrile

C8H11N3O2S — CID 75499829

IUPAC4-(1-methylimidazol-2-yl)sulfonylbutanenitrile
SMILESCn1ccnc1S(=O)(=O)CCCC#N
InChIInChI=1S/C8H11N3O2S/c1-11-6-5-10-8(11)14(12,13)7-3-2-4-9/h5-6H,2-3,7H2,1H3
InChIKeyOFDMQDZOFXYQKC-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.50
Rot. Bonds4

About 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile

4-(1-methylimidazol-2-yl)sulfonylbutanenitrile (PubChem CID 75499829) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)sulfonylbutanenitrile
PubChem CID75499829
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name4-(1-methylimidazol-2-yl)sulfonylbutanenitrile
SMILESCn1ccnc1S(=O)(=O)CCCC#N
InChIInChI=1S/C8H11N3O2S/c1-11-6-5-10-8(11)14(12,13)7-3-2-4-9/h5-6H,2-3,7H2,1H3
InChIKeyOFDMQDZOFXYQKC-UHFFFAOYSA-N
XLogP0.50
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile?
The IUPAC name of 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile (CID 75499829) is 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile?
The canonical SMILES for 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile is Cn1ccnc1S(=O)(=O)CCCC#N.
What is the InChIKey of 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile?
The InChIKey is OFDMQDZOFXYQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-11-6-5-10-8(11)14(12,13)7-3-2-4-9/h5-6H,2-3,7H2,1H3.
What are the key properties of 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile?
4-(1-methylimidazol-2-yl)sulfonylbutanenitrile has a molecular weight of 213.26 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)sulfonylbutanenitrile is sourced from PubChem (CID 75499829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).