6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile

C11H16F3NS — CID 58478681

IUPAC6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile
SMILESN#CC(CCCC(F)(F)F)C1CCSCC1
InChIInChI=1S/C11H16F3NS/c12-11(13,14)5-1-2-10(8-15)9-3-6-16-7-4-9/h9-10H,1-7H2
InChIKeyYBJRWQGRWFMUHN-UHFFFAOYSA-N
MW251.32 g/mol
LogP4.00
Rot. Bonds4

About 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile

6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile (PubChem CID 58478681) has the molecular formula C11H16F3NS and a molecular weight of 251.32 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile.

Molecular Properties

Compound Name6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile
PubChem CID58478681
Molecular FormulaC11H16F3NS
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Name6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile
SMILESN#CC(CCCC(F)(F)F)C1CCSCC1
InChIInChI=1S/C11H16F3NS/c12-11(13,14)5-1-2-10(8-15)9-3-6-16-7-4-9/h9-10H,1-7H2
InChIKeyYBJRWQGRWFMUHN-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile?
The IUPAC name of 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile (CID 58478681) is 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile.
What is the SMILES notation for 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile?
The canonical SMILES for 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile is N#CC(CCCC(F)(F)F)C1CCSCC1.
What is the InChIKey of 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile?
The InChIKey is YBJRWQGRWFMUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NS/c12-11(13,14)5-1-2-10(8-15)9-3-6-16-7-4-9/h9-10H,1-7H2.
What are the key properties of 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile?
6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile has a molecular weight of 251.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-(thian-4-yl)hexanenitrile is sourced from PubChem (CID 58478681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).