3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene

C13H17F3OS — CID 155183427

IUPAC3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
SMILESCCc1c(OC(F)(F)F)ccc(C(C)C)c1SC
InChIInChI=1S/C13H17F3OS/c1-5-9-11(17-13(14,15)16)7-6-10(8(2)3)12(9)18-4/h6-8H,5H2,1-4H3
InChIKeyOCTTZPRPQUJYRG-UHFFFAOYSA-N
MW278.34 g/mol
LogP4.99
Rot. Bonds4

About 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene

3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene (PubChem CID 155183427) has the molecular formula C13H17F3OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
PubChem CID155183427
Molecular FormulaC13H17F3OS
Molecular Weight278.34 g/mol
Exact Mass278.10
IUPAC Name3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
SMILESCCc1c(OC(F)(F)F)ccc(C(C)C)c1SC
InChIInChI=1S/C13H17F3OS/c1-5-9-11(17-13(14,15)16)7-6-10(8(2)3)12(9)18-4/h6-8H,5H2,1-4H3
InChIKeyOCTTZPRPQUJYRG-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3-tri(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 134237189
2-ethyl-1-fluoro-3-(trifluoromethoxy)benzene
CID 131169258
2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride
CID 125469373
2-ethyl-3-(trifluoromethoxy)benzenethiol
CID 170999052
2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene
CID 59987619
1-bromo-3-fluoro-2-methylsulfanyl-4-(trifluoromethoxy)benzene
CID 171033271
1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine
CID 139966129
3-propan-2-yl-4-(trifluoromethoxy)pyridine
CID 138513813
2-ethyl-3-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 155183412
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959
1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 59455097
benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate
CID 134398028

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene?
The IUPAC name of 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene (CID 155183427) is 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene is CCc1c(OC(F)(F)F)ccc(C(C)C)c1SC.
What is the InChIKey of 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene?
The InChIKey is OCTTZPRPQUJYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3OS/c1-5-9-11(17-13(14,15)16)7-6-10(8(2)3)12(9)18-4/h6-8H,5H2,1-4H3.
What are the key properties of 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene?
3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene has a molecular weight of 278.34 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 155183427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).