4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile

C9H16N2OS — CID 131177121

IUPAC4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile
SMILESCC(CCC#N)N1CCS(=O)CC1
InChIInChI=1S/C9H16N2OS/c1-9(3-2-4-10)11-5-7-13(12)8-6-11/h9H,2-3,5-8H2,1H3
InChIKeyXGEYMGRPGXABCD-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.74
Rot. Bonds3

About 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile

4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile (PubChem CID 131177121) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile.

Molecular Properties

Compound Name4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile
PubChem CID131177121
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile
SMILESCC(CCC#N)N1CCS(=O)CC1
InChIInChI=1S/C9H16N2OS/c1-9(3-2-4-10)11-5-7-13(12)8-6-11/h9H,2-3,5-8H2,1H3
InChIKeyXGEYMGRPGXABCD-UHFFFAOYSA-N
XLogP0.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile?
The IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile (CID 131177121) is 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile.
What is the SMILES notation for 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile?
The canonical SMILES for 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile is CC(CCC#N)N1CCS(=O)CC1.
What is the InChIKey of 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile?
The InChIKey is XGEYMGRPGXABCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-9(3-2-4-10)11-5-7-13(12)8-6-11/h9H,2-3,5-8H2,1H3.
What are the key properties of 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile?
4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile has a molecular weight of 200.31 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile is sourced from PubChem (CID 131177121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).