2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol

C15H12ClF3OS — CID 67281089

IUPAC2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol
SMILESCCSc1ccc(-c2cc(C(F)(F)F)ccc2O)c(Cl)c1
InChIInChI=1S/C15H12ClF3OS/c1-2-21-10-4-5-11(13(16)8-10)12-7-9(15(17,18)19)3-6-14(12)20/h3-8,20H,2H2,1H3
InChIKeyWVBAKYDPMDNWPB-UHFFFAOYSA-N
MW332.77 g/mol
LogP5.84
Rot. Bonds3

About 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol

2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol (PubChem CID 67281089) has the molecular formula C15H12ClF3OS and a molecular weight of 332.77 g/mol. Its IUPAC name is 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol
PubChem CID67281089
Molecular FormulaC15H12ClF3OS
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol
SMILESCCSc1ccc(-c2cc(C(F)(F)F)ccc2O)c(Cl)c1
InChIInChI=1S/C15H12ClF3OS/c1-2-21-10-4-5-11(13(16)8-10)12-7-9(15(17,18)19)3-6-14(12)20/h3-8,20H,2H2,1H3
InChIKeyWVBAKYDPMDNWPB-UHFFFAOYSA-N
XLogP5.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.77
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol?
The IUPAC name of 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol (CID 67281089) is 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol is CCSc1ccc(-c2cc(C(F)(F)F)ccc2O)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol?
The InChIKey is WVBAKYDPMDNWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3OS/c1-2-21-10-4-5-11(13(16)8-10)12-7-9(15(17,18)19)3-6-14(12)20/h3-8,20H,2H2,1H3.
What are the key properties of 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol?
2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol has a molecular weight of 332.77 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenol is sourced from PubChem (CID 67281089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).