3-(thian-2-ylmethylamino)propanenitrile

C9H16N2S — CID 80601296

IUPAC3-(thian-2-ylmethylamino)propanenitrile
SMILESN#CCCNCC1CCCCS1
InChIInChI=1S/C9H16N2S/c10-5-3-6-11-8-9-4-1-2-7-12-9/h9,11H,1-4,6-8H2
InChIKeyWBHZLTPLVSLPLO-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.78
Rot. Bonds4

About 3-(thian-2-ylmethylamino)propanenitrile

3-(thian-2-ylmethylamino)propanenitrile (PubChem CID 80601296) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-(thian-2-ylmethylamino)propanenitrile.

Molecular Properties

Compound Name3-(thian-2-ylmethylamino)propanenitrile
PubChem CID80601296
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-(thian-2-ylmethylamino)propanenitrile
SMILESN#CCCNCC1CCCCS1
InChIInChI=1S/C9H16N2S/c10-5-3-6-11-8-9-4-1-2-7-12-9/h9,11H,1-4,6-8H2
InChIKeyWBHZLTPLVSLPLO-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-2-ylmethylamino)propanenitrile?
The IUPAC name of 3-(thian-2-ylmethylamino)propanenitrile (CID 80601296) is 3-(thian-2-ylmethylamino)propanenitrile.
What is the SMILES notation for 3-(thian-2-ylmethylamino)propanenitrile?
The canonical SMILES for 3-(thian-2-ylmethylamino)propanenitrile is N#CCCNCC1CCCCS1.
What is the InChIKey of 3-(thian-2-ylmethylamino)propanenitrile?
The InChIKey is WBHZLTPLVSLPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c10-5-3-6-11-8-9-4-1-2-7-12-9/h9,11H,1-4,6-8H2.
What are the key properties of 3-(thian-2-ylmethylamino)propanenitrile?
3-(thian-2-ylmethylamino)propanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-2-ylmethylamino)propanenitrile is sourced from PubChem (CID 80601296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).