6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile

C10H14F3NS — CID 58478670

IUPAC6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile
SMILESN#CC(CCCC(F)(F)F)C1CCSC1
InChIInChI=1S/C10H14F3NS/c11-10(12,13)4-1-2-8(6-14)9-3-5-15-7-9/h8-9H,1-5,7H2
InChIKeyBHXZSHZBNAUVLF-UHFFFAOYSA-N
MW237.29 g/mol
LogP3.61
Rot. Bonds4

About 6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile

6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile (PubChem CID 58478670) has the molecular formula C10H14F3NS and a molecular weight of 237.29 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile.

Molecular Properties

Compound Name6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile
PubChem CID58478670
Molecular FormulaC10H14F3NS
Molecular Weight237.29 g/mol
Exact Mass237.08
IUPAC Name6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile
SMILESN#CC(CCCC(F)(F)F)C1CCSC1
InChIInChI=1S/C10H14F3NS/c11-10(12,13)4-1-2-8(6-14)9-3-5-15-7-9/h8-9H,1-5,7H2
InChIKeyBHXZSHZBNAUVLF-UHFFFAOYSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 53.61
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-(thiolan-3-yl)hexanenitrile?
The IUPAC name of 6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile (CID 58478670) is 6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile.
What is the SMILES notation for 6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile?
The canonical SMILES for 6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile is N#CC(CCCC(F)(F)F)C1CCSC1.
What is the InChIKey of 6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile?
The InChIKey is BHXZSHZBNAUVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NS/c11-10(12,13)4-1-2-8(6-14)9-3-5-15-7-9/h8-9H,1-5,7H2.
What are the key properties of 6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile?
6,6,6-trifluoro-2-(thiolan-3-yl)hexanenitrile has a molecular weight of 237.29 g/mol, XLogP of 3.61, 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-(thiolan-3-yl)hexanenitrile is sourced from PubChem (CID 58478670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).