2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone

C13H13F3OS — CID 175285793

IUPAC2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)CC1CC1
InChIInChI=1S/C13H13F3OS/c1-18-12-7-9(13(14,15)16)4-5-10(12)11(17)6-8-2-3-8/h4-5,7-8H,2-3,6H2,1H3
InChIKeyNXGDEIPMSGGEJP-UHFFFAOYSA-N
MW274.31 g/mol
LogP4.41
Rot. Bonds4

About 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone

2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 175285793) has the molecular formula C13H13F3OS and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
PubChem CID175285793
Molecular FormulaC13H13F3OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)CC1CC1
InChIInChI=1S/C13H13F3OS/c1-18-12-7-9(13(14,15)16)4-5-10(12)11(17)6-8-2-3-8/h4-5,7-8H,2-3,6H2,1H3
InChIKeyNXGDEIPMSGGEJP-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone (CID 175285793) is 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone is CSc1cc(C(F)(F)F)ccc1C(=O)CC1CC1.
What is the InChIKey of 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NXGDEIPMSGGEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3OS/c1-18-12-7-9(13(14,15)16)4-5-10(12)11(17)6-8-2-3-8/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone?
2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 274.31 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 175285793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).