2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

C9H12F3NS2 — CID 91022798

IUPAC2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CC(SCCC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H12F3NS2/c10-9(11,12)2-4-15-8(5-13)7-1-3-14-6-7/h7-8H,1-4,6H2
InChIKeyOMFLPPKXUNDVTG-UHFFFAOYSA-N
MW255.33 g/mol
LogP3.32
Rot. Bonds4

About 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (PubChem CID 91022798) has the molecular formula C9H12F3NS2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
PubChem CID91022798
Molecular FormulaC9H12F3NS2
Molecular Weight255.33 g/mol
Exact Mass255.04
IUPAC Name2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CC(SCCC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H12F3NS2/c10-9(11,12)2-4-15-8(5-13)7-1-3-14-6-7/h7-8H,1-4,6H2
InChIKeyOMFLPPKXUNDVTG-UHFFFAOYSA-N
XLogP3.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (CID 91022798) is 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is N#CC(SCCC(F)(F)F)C1CCSC1.
What is the InChIKey of 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The InChIKey is OMFLPPKXUNDVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS2/c10-9(11,12)2-4-15-8(5-13)7-1-3-14-6-7/h7-8H,1-4,6H2.
What are the key properties of 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile has a molecular weight of 255.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 91022798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).