3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile

C11H15N3O2S — CID 114532573

IUPAC3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCn1ccnc1CCC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S/c1-14-6-5-13-10(14)2-3-11(8-12)4-7-17(15,16)9-11/h5-6H,2-4,7,9H2,1H3
InChIKeyZXRFOGJBSVBWQP-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.68
Rot. Bonds3

About 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile

3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 114532573) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID114532573
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCn1ccnc1CCC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S/c1-14-6-5-13-10(14)2-3-11(8-12)4-7-17(15,16)9-11/h5-6H,2-4,7,9H2,1H3
InChIKeyZXRFOGJBSVBWQP-UHFFFAOYSA-N
XLogP0.68
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-cyanocyclopentyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylmethanesulfonamide
CID 75450388
2-Butyl-1-(2-propylsulfonylethyl)imidazole
CID 69088697
2-Butyl-1-(3-methylsulfonylpropyl)imidazole
CID 69265529
2-Methyl-1-(5-methylsulfonylpentyl)imidazole
CID 69643479
2-Butyl-1-(5-methylsulfonylpentyl)imidazole
CID 70024833
2-Ethyl-1-(4-ethylsulfonylbutyl)imidazole
CID 90891735
2-Butyl-1-(2-ethylsulfonylethyl)imidazole
CID 91416946
2-Butyl-1-(2-methylsulfonylethyl)imidazole
CID 91437563
2-Butyl-1-(2-propan-2-ylsulfonylethyl)imidazole
CID 151422302
2-Butyl-1-(4-methylsulfonylbutyl)imidazole
CID 174393065
2-Butyl-1-(4-ethylsulfonylbutyl)imidazole
CID 174393975
2-Ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole
CID 174463724

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile (CID 114532573) is 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile is Cn1ccnc1CCC1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is ZXRFOGJBSVBWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-14-6-5-13-10(14)2-3-11(8-12)4-7-17(15,16)9-11/h5-6H,2-4,7,9H2,1H3.
What are the key properties of 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile?
3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 114532573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).