2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile

C9H16N2S — CID 80585360

IUPAC2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile
SMILESCC(C#N)CNCC1CCCS1
InChIInChI=1S/C9H16N2S/c1-8(5-10)6-11-7-9-3-2-4-12-9/h8-9,11H,2-4,6-7H2,1H3
InChIKeyBUAVCRNMSWKUKI-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.63
Rot. Bonds4

About 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile

2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile (PubChem CID 80585360) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile
PubChem CID80585360
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile
SMILESCC(C#N)CNCC1CCCS1
InChIInChI=1S/C9H16N2S/c1-8(5-10)6-11-7-9-3-2-4-12-9/h8-9,11H,2-4,6-7H2,1H3
InChIKeyBUAVCRNMSWKUKI-UHFFFAOYSA-N
XLogP1.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile (CID 80585360) is 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile is CC(C#N)CNCC1CCCS1.
What is the InChIKey of 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile?
The InChIKey is BUAVCRNMSWKUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-8(5-10)6-11-7-9-3-2-4-12-9/h8-9,11H,2-4,6-7H2,1H3.
What are the key properties of 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile?
2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile is sourced from PubChem (CID 80585360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).