2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile

C9H16N2OS — CID 62989257

IUPAC2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile
SMILESCNC(C#N)CSC1CCOCC1
InChIInChI=1S/C9H16N2OS/c1-11-8(6-10)7-13-9-2-4-12-5-3-9/h8-9,11H,2-5,7H2,1H3
InChIKeyXZAADSYKDCBBFI-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.01
Rot. Bonds4

About 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile

2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile (PubChem CID 62989257) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile
PubChem CID62989257
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile
SMILESCNC(C#N)CSC1CCOCC1
InChIInChI=1S/C9H16N2OS/c1-11-8(6-10)7-13-9-2-4-12-5-3-9/h8-9,11H,2-5,7H2,1H3
InChIKeyXZAADSYKDCBBFI-UHFFFAOYSA-N
XLogP1.01
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile?
The IUPAC name of 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile (CID 62989257) is 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile.
What is the SMILES notation for 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile?
The canonical SMILES for 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile is CNC(C#N)CSC1CCOCC1.
What is the InChIKey of 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile?
The InChIKey is XZAADSYKDCBBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-11-8(6-10)7-13-9-2-4-12-5-3-9/h8-9,11H,2-5,7H2,1H3.
What are the key properties of 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile?
2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile has a molecular weight of 200.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile is sourced from PubChem (CID 62989257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).