1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene

C11H13F3OS — CID 147194689

IUPAC1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene
SMILESCSC(C)c1ccccc1OCC(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-8(16-2)9-5-3-4-6-10(9)15-7-11(12,13)14/h3-6,8H,7H2,1-2H3
InChIKeyCCCXMHISXCAMNZ-UHFFFAOYSA-N
MW250.28 g/mol
LogP4.05
Rot. Bonds4

About 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene

1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 147194689) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID147194689
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene
SMILESCSC(C)c1ccccc1OCC(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-8(16-2)9-5-3-4-6-10(9)15-7-11(12,13)14/h3-6,8H,7H2,1-2H3
InChIKeyCCCXMHISXCAMNZ-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol
CID 63365266
2-fluoro-1-propan-2-yl-3-(2,2,2-trifluoroethoxy)benzene
CID 174349481
1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 61491136
1-cyclopropyloxy-2-(1-methylsulfanylethyl)benzene
CID 146621005
ethane;1-propyl-2-(2,2,2-trifluoroethoxy)benzene
CID 142580801
4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene
CID 18741298
trifluoro-[2-(2,2,2-trifluoroethoxy)phenyl]boranuide
CID 55233972
2-(2,2,2-trifluoroethoxy)aniline;hydrochloride
CID 21272058
2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)aniline
CID 113393427
1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene
CID 87534092
pyridin-3-yl-[2-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 70393208
N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine
CID 61492192

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene (CID 147194689) is 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene is CSC(C)c1ccccc1OCC(F)(F)F.
What is the InChIKey of 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is CCCXMHISXCAMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS/c1-8(16-2)9-5-3-4-6-10(9)15-7-11(12,13)14/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene?
1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 250.28 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 147194689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).