2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile

C10H13N3O2S — CID 82561656

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile
SMILESN#CCn1ccnc1CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O2S/c11-2-4-13-5-3-12-10(13)7-9-1-6-16(14,15)8-9/h3,5,9H,1,4,6-8H2
InChIKeyDGNUVAFRIFYHEM-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.38
Rot. Bonds3

About 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile

2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile (PubChem CID 82561656) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile
PubChem CID82561656
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile
SMILESN#CCn1ccnc1CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O2S/c11-2-4-13-5-3-12-10(13)7-9-1-6-16(14,15)8-9/h3,5,9H,1,4,6-8H2
InChIKeyDGNUVAFRIFYHEM-UHFFFAOYSA-N
XLogP0.38
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetamide
CID 82559310
3-[(2-cyclohexylimidazol-1-yl)methyl]thiolane 1,1-dioxide
CID 56865181
N-cyclopentyl-1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-amine
CID 106569453
2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 55039624
3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridin-8-amine
CID 117146321
3-[(8-methylimidazo[1,5-a]pyridin-3-yl)methyl]thiolane 1,1-dioxide
CID 117146320
3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile
CID 52904792
(3S)-3-[[2-(4,5-dimethylfuran-2-yl)imidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 95550835
3-[(1,1-dioxothian-3-yl)methyl]imidazo[1,5-a]pyridin-7-ol
CID 117144291
3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde
CID 117145951
[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]methanol
CID 117149495
(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 97269639

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile (CID 82561656) is 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile is N#CCn1ccnc1CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile?
The InChIKey is DGNUVAFRIFYHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-2-4-13-5-3-12-10(13)7-9-1-6-16(14,15)8-9/h3,5,9H,1,4,6-8H2.
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile?
2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile has a molecular weight of 239.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile is sourced from PubChem (CID 82561656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).