1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene

C11H10F6S — CID 135742843

IUPAC1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene
SMILESCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1SC
InChIInChI=1S/C11H10F6S/c1-3-6-4-5-7(10(12,13)14)8(9(6)18-2)11(15,16)17/h4-5H,3H2,1-2H3
InChIKeyCIEWQDAFHWEOEN-UHFFFAOYSA-N
MW288.26 g/mol
LogP5.01
Rot. Bonds2

About 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene

1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene (PubChem CID 135742843) has the molecular formula C11H10F6S and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene
PubChem CID135742843
Molecular FormulaC11H10F6S
Molecular Weight288.26 g/mol
Exact Mass288.04
IUPAC Name1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene
SMILESCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1SC
InChIInChI=1S/C11H10F6S/c1-3-6-4-5-7(10(12,13)14)8(9(6)18-2)11(15,16)17/h4-5H,3H2,1-2H3
InChIKeyCIEWQDAFHWEOEN-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.26
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-ethyl-2,3-bis(trifluoromethyl)benzonitrile
CID 135742790
6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119018149
2-[6-ethyl-2,3-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118997873
1-ethyl-2,4-difluoro-3-(trifluoromethyl)benzene
CID 19702594
1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene
CID 135742827
1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene
CID 135742793
1,3-diethyl-2-(trifluoromethyl)benzene
CID 91552460
1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene
CID 134617827
[4-ethyl-2,3-bis(trifluoromethyl)phenyl]methanol
CID 134638791
2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol
CID 134639205
3-chloro-1,2-diethyl-4-(trifluoromethyl)benzene
CID 176694271
methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate
CID 134614131

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene?
The IUPAC name of 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene (CID 135742843) is 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene is CCc1ccc(C(F)(F)F)c(C(F)(F)F)c1SC.
What is the InChIKey of 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene?
The InChIKey is CIEWQDAFHWEOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6S/c1-3-6-4-5-7(10(12,13)14)8(9(6)18-2)11(15,16)17/h4-5H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene?
1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene has a molecular weight of 288.26 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene is sourced from PubChem (CID 135742843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).