6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile

C13H24N2O2S — CID 106709462

IUPAC6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNCC1CCCS1(=O)=O
InChIInChI=1S/C13H24N2O2S/c1-13(2,11-14)7-3-4-8-15-10-12-6-5-9-18(12,16)17/h12,15H,3-10H2,1-2H3
InChIKeyARRYLPVWTOAEPC-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.87
Rot. Bonds7

About 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile

6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile (PubChem CID 106709462) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile
PubChem CID106709462
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNCC1CCCS1(=O)=O
InChIInChI=1S/C13H24N2O2S/c1-13(2,11-14)7-3-4-8-15-10-12-6-5-9-18(12,16)17/h12,15H,3-10H2,1-2H3
InChIKeyARRYLPVWTOAEPC-UHFFFAOYSA-N
XLogP1.87
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile
CID 81039162
6-(2-cyclopropylethylamino)-2,2-dimethylhexanenitrile
CID 106709405
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81039342
N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519114
2,2-dimethyl-5-[(2-methylcyclohexyl)methylamino]pentanenitrile
CID 65254531
N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
CID 75453132
5-[(4-hydroxycyclohexyl)methylamino]-2,2-dimethylpentanenitrile
CID 114147881
N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine
CID 106452257
6-[2-[cyclopentyl(methyl)amino]ethylamino]-2,2-dimethylhexanenitrile
CID 106709324
2-[(1,1-dioxothiolan-2-yl)methylamino]ethanesulfonamide
CID 114385112
N-tert-butyl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81038397
2,2-dimethyl-6-[2-(3-methylcyclohexyl)ethylamino]hexanenitrile
CID 106709352

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile (CID 106709462) is 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCNCC1CCCS1(=O)=O.
What is the InChIKey of 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile?
The InChIKey is ARRYLPVWTOAEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-13(2,11-14)7-3-4-8-15-10-12-6-5-9-18(12,16)17/h12,15H,3-10H2,1-2H3.
What are the key properties of 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile?
6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile has a molecular weight of 272.41 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).