1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile

C12H20N2O2S — CID 82120574

IUPAC1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile
SMILESCN(CC1(C#N)CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O2S/c1-14(11-4-7-17(15,16)8-11)10-12(9-13)5-2-3-6-12/h11H,2-8,10H2,1H3
InChIKeyCWDYBIUEULCDHC-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.19
Rot. Bonds3

About 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile

1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile (PubChem CID 82120574) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile
PubChem CID82120574
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile
SMILESCN(CC1(C#N)CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O2S/c1-14(11-4-7-17(15,16)8-11)10-12(9-13)5-2-3-6-12/h11H,2-8,10H2,1H3
InChIKeyCWDYBIUEULCDHC-UHFFFAOYSA-N
XLogP1.19
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(tert-butylamino)methyl]cyclopentyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62256687
1-cyano-N-(1,1-dioxothiolan-3-yl)-N-methylcyclobutane-1-carboxamide
CID 78994709
N-[(2-aminocyclohexyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 55093827
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411
N-[2-[1-(aminomethyl)cyclobutyl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 81168346
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid
CID 55056654
N-[(3,3-dimethylpiperidin-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 114084405
N-[(2-amino-3,3-dimethylcyclohexyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 79853273
N-(1,1-dioxothiolan-3-yl)-N-methylnitrous amide
CID 25810
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cycloheptan-1-ol
CID 62609025
N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine
CID 77110448

Frequently Asked Questions

What is the IUPAC name of 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile (CID 82120574) is 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile is CN(CC1(C#N)CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile?
The InChIKey is CWDYBIUEULCDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-14(11-4-7-17(15,16)8-11)10-12(9-13)5-2-3-6-12/h11H,2-8,10H2,1H3.
What are the key properties of 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile?
1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 82120574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).