2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile

C13H22N2O2S — CID 43648717

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(N(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O2S/c1-10-3-4-11(8-14)13(7-10)15(2)12-5-6-18(16,17)9-12/h10-13H,3-7,9H2,1-2H3
InChIKeyGGQBOVCDPATSOS-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.43
Rot. Bonds2

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile

2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile (PubChem CID 43648717) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile
PubChem CID43648717
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(N(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O2S/c1-10-3-4-11(8-14)13(7-10)15(2)12-5-6-18(16,17)9-12/h10-13H,3-7,9H2,1-2H3
InChIKeyGGQBOVCDPATSOS-UHFFFAOYSA-N
XLogP1.43
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopentyl(methyl)amino]-4-methylcyclohexane-1-carbonitrile
CID 43291939
N-(1,1-dioxothiolan-3-yl)-N,4-dimethylpyrrolidin-3-amine
CID 81459205
4-N-(1,1-dioxothiolan-3-yl)-4-N-methylcyclohexane-1,4-diamine
CID 62806024
2-[cyclopentyl(2-hydroxyethyl)amino]-4-methylcyclohexane-1-carbonitrile
CID 54993404
2-[cyclopropylmethyl(ethyl)amino]-4-methylcyclohexane-1-carbonitrile
CID 63955782
N-(1,1-dioxothiolan-3-yl)-N-methylnitrous amide
CID 25810
3-[(2-cyano-5-methylcyclohexyl)-methylamino]-N-methylpropanamide
CID 106915497
4-methyl-2-[2-methylpropyl(propan-2-yl)amino]cyclohexane-1-carbonitrile
CID 55000102
4-tert-butyl-2-[cycloheptyl(methyl)amino]cyclohexane-1-carbonitrile
CID 43614074
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cyclopentane-1-carbonitrile
CID 82120574
2-[(1,1-dioxothiolan-3-yl)-methylamino]cyclopentan-1-one
CID 43797735

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile (CID 43648717) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(N(C)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is GGQBOVCDPATSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10-3-4-11(8-14)13(7-10)15(2)12-5-6-18(16,17)9-12/h10-13H,3-7,9H2,1-2H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 270.40 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43648717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).