2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile

C12H22N2OS — CID 106709915

IUPAC2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile
SMILESCC(C)(C#N)CCCCN1CCS(=O)CC1
InChIInChI=1S/C12H22N2OS/c1-12(2,11-13)5-3-4-6-14-7-9-16(15)10-8-14/h3-10H2,1-2H3
InChIKeyIFILOPVITBZEGR-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.77
Rot. Bonds5

About 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile

2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile (PubChem CID 106709915) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile
PubChem CID106709915
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile
SMILESCC(C)(C#N)CCCCN1CCS(=O)CC1
InChIInChI=1S/C12H22N2OS/c1-12(2,11-13)5-3-4-6-14-7-9-16(15)10-8-14/h3-10H2,1-2H3
InChIKeyIFILOPVITBZEGR-UHFFFAOYSA-N
XLogP1.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile
CID 106709889
4-(3,3-dimethylbutyl)-1,4-thiazinane 1-oxide
CID 68641609
2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile
CID 65257365
2,2-dimethyl-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]hexanenitrile
CID 106713395
2,2-dimethyl-6-(3-methyl-4-oxopiperidin-1-yl)hexanenitrile
CID 106710587
6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile
CID 106713819
2,2-dimethyl-6-(2,2,6,6-tetramethylmorpholin-4-yl)hexanenitrile
CID 106710148
5-[(3S)-3-aminopyrrolidin-1-yl]-2,2-dimethylpentanenitrile
CID 115302336
(2R)-2-[1-(4-cyano-4-methylpentyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129490237
6-(1-oxo-1,4-thiazinan-4-yl)hexan-1-ol
CID 103737950
1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 65255418
2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile
CID 106710237

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile (CID 106709915) is 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile is CC(C)(C#N)CCCCN1CCS(=O)CC1.
What is the InChIKey of 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile?
The InChIKey is IFILOPVITBZEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-12(2,11-13)5-3-4-6-14-7-9-16(15)10-8-14/h3-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile?
2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile has a molecular weight of 242.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile is sourced from PubChem (CID 106709915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).