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

C9H13F3N2S — CID 103367585

IUPAC3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile
SMILESN#CC(CNC1CCCSC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2S/c10-9(11,12)7(4-13)5-14-8-2-1-3-15-6-8/h7-8,14H,1-3,5-6H2
InChIKeyLABPZGBMNUCOKU-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.17
Rot. Bonds3

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

3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile (PubChem CID 103367585) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile
PubChem CID103367585
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile
SMILESN#CC(CNC1CCCSC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2S/c10-9(11,12)7(4-13)5-14-8-2-1-3-15-6-8/h7-8,14H,1-3,5-6H2
InChIKeyLABPZGBMNUCOKU-UHFFFAOYSA-N
XLogP2.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.17
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-3-ylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile (CID 103367585) is 3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile is N#CC(CNC1CCCSC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile?
The InChIKey is LABPZGBMNUCOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c10-9(11,12)7(4-13)5-14-8-2-1-3-15-6-8/h7-8,14H,1-3,5-6H2.
What are the key properties of 3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile has a molecular weight of 238.28 g/mol, XLogP of 2.17, 3 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-3-ylamino)methyl]propanenitrile is sourced from PubChem (CID 103367585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).