3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile

C10H15F3N2S — CID 103367569

IUPAC3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile
SMILESN#CC(CNCC1CCSCC1)C(F)(F)F
InChIInChI=1S/C10H15F3N2S/c11-10(12,13)9(5-14)7-15-6-8-1-3-16-4-2-8/h8-9,15H,1-4,6-7H2
InChIKeyGBXIZESPFZNALU-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.42
Rot. Bonds4

About 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile (PubChem CID 103367569) has the molecular formula C10H15F3N2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile
PubChem CID103367569
Molecular FormulaC10H15F3N2S
Molecular Weight252.30 g/mol
Exact Mass252.09
IUPAC Name3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile
SMILESN#CC(CNCC1CCSCC1)C(F)(F)F
InChIInChI=1S/C10H15F3N2S/c11-10(12,13)9(5-14)7-15-6-8-1-3-16-4-2-8/h8-9,15H,1-4,6-7H2
InChIKeyGBXIZESPFZNALU-UHFFFAOYSA-N
XLogP2.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile (CID 103367569) is 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile is N#CC(CNCC1CCSCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile?
The InChIKey is GBXIZESPFZNALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2S/c11-10(12,13)9(5-14)7-15-6-8-1-3-16-4-2-8/h8-9,15H,1-4,6-7H2.
What are the key properties of 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile has a molecular weight of 252.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile is sourced from PubChem (CID 103367569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).