5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile

C13H12F3NOS — CID 107749260

IUPAC5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC1OCCC1Sc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H12F3NOS/c1-8-12(4-5-18-8)19-10-2-3-11(13(14,15)16)9(6-10)7-17/h2-3,6,8,12H,4-5H2,1H3
InChIKeyWZDDAPBONXXSMH-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.85
Rot. Bonds2

About 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile

5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 107749260) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID107749260
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC1OCCC1Sc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H12F3NOS/c1-8-12(4-5-18-8)19-10-2-3-11(13(14,15)16)9(6-10)7-17/h2-3,6,8,12H,4-5H2,1H3
InChIKeyWZDDAPBONXXSMH-UHFFFAOYSA-N
XLogP3.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile (CID 107749260) is 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile is CC1OCCC1Sc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is WZDDAPBONXXSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c1-8-12(4-5-18-8)19-10-2-3-11(13(14,15)16)9(6-10)7-17/h2-3,6,8,12H,4-5H2,1H3.
What are the key properties of 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile?
5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 287.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 107749260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).