4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile

C10H18N2S — CID 115683619

IUPAC4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile
SMILESCC1(C)CN(CCCC#N)CCS1
InChIInChI=1S/C10H18N2S/c1-10(2)9-12(7-8-13-10)6-4-3-5-11/h3-4,6-9H2,1-2H3
InChIKeyKQLBTHMTWFILDT-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.12
Rot. Bonds3

About 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile

4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile (PubChem CID 115683619) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile.

Molecular Properties

Compound Name4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile
PubChem CID115683619
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile
SMILESCC1(C)CN(CCCC#N)CCS1
InChIInChI=1S/C10H18N2S/c1-10(2)9-12(7-8-13-10)6-4-3-5-11/h3-4,6-9H2,1-2H3
InChIKeyKQLBTHMTWFILDT-UHFFFAOYSA-N
XLogP2.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.12
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

3-(2,2-Dimethylthiomorpholin-4-yl)propanenitrile
CID 115683622
4-(2,2-Dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile
CID 115773091
2-Methyl-3-thiomorpholin-4-ylpropanenitrile
CID 43174855
3-Thiomorpholin-4-ylbutanenitrile
CID 60912964
2-Methyl-5-thiomorpholin-4-ylpentanenitrile
CID 142227377
N-ethyl-N-methylbutan-1-amine;4-methylthiomorpholine;propane
CID 143423583
4-Thiomorpholin-4-ylbutanenitrile
CID 28787341
3-Thiomorpholin-4-ylpentanenitrile
CID 43367559
5-Thiomorpholin-4-ylpentanenitrile
CID 61521202
2-Thiomorpholin-4-ylbutanenitrile
CID 61700524
3-(3-Methylthiomorpholin-4-yl)pentanenitrile
CID 64038937
3-(3-Methylthiomorpholin-4-yl)butanenitrile
CID 64039957

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile?
The IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile (CID 115683619) is 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile.
What is the SMILES notation for 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile?
The canonical SMILES for 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile is CC1(C)CN(CCCC#N)CCS1.
What is the InChIKey of 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile?
The InChIKey is KQLBTHMTWFILDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-10(2)9-12(7-8-13-10)6-4-3-5-11/h3-4,6-9H2,1-2H3.
What are the key properties of 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile?
4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylthiomorpholin-4-yl)butanenitrile is sourced from PubChem (CID 115683619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).