2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane

C13H15F3OS — CID 112815237

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane
SMILESFC(F)(F)c1cccc(CSCC2CCCO2)c1
InChIInChI=1S/C13H15F3OS/c14-13(15,16)11-4-1-3-10(7-11)8-18-9-12-5-2-6-17-12/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyKOCRPWOXCRXYTN-UHFFFAOYSA-N
MW276.32 g/mol
LogP4.12
Rot. Bonds4

About 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane

2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane (PubChem CID 112815237) has the molecular formula C13H15F3OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane
PubChem CID112815237
Molecular FormulaC13H15F3OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane
SMILESFC(F)(F)c1cccc(CSCC2CCCO2)c1
InChIInChI=1S/C13H15F3OS/c14-13(15,16)11-4-1-3-10(7-11)8-18-9-12-5-2-6-17-12/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyKOCRPWOXCRXYTN-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane (CID 112815237) is 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane is FC(F)(F)c1cccc(CSCC2CCCO2)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane?
The InChIKey is KOCRPWOXCRXYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3OS/c14-13(15,16)11-4-1-3-10(7-11)8-18-9-12-5-2-6-17-12/h1,3-4,7,12H,2,5-6,8-9H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane?
2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane has a molecular weight of 276.32 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane is sourced from PubChem (CID 112815237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).