3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol

C9H8ClF3OS — CID 56634489

IUPAC3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol
SMILESOc1ccc(CSCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H8ClF3OS/c10-8-3-7(14)2-1-6(8)4-15-5-9(11,12)13/h1-3,14H,4-5H2
InChIKeyUBWIECXSGUMYBT-UHFFFAOYSA-N
MW256.68 g/mol
LogP3.84
Rot. Bonds3

About 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol

3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol (PubChem CID 56634489) has the molecular formula C9H8ClF3OS and a molecular weight of 256.68 g/mol. Its IUPAC name is 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol.

Molecular Properties

Compound Name3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol
PubChem CID56634489
Molecular FormulaC9H8ClF3OS
Molecular Weight256.68 g/mol
Exact Mass255.99
IUPAC Name3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol
SMILESOc1ccc(CSCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H8ClF3OS/c10-8-3-7(14)2-1-6(8)4-15-5-9(11,12)13/h1-3,14H,4-5H2
InChIKeyUBWIECXSGUMYBT-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol?
The IUPAC name of 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol (CID 56634489) is 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol.
What is the SMILES notation for 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol?
The canonical SMILES for 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol is Oc1ccc(CSCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol?
The InChIKey is UBWIECXSGUMYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3OS/c10-8-3-7(14)2-1-6(8)4-15-5-9(11,12)13/h1-3,14H,4-5H2.
What are the key properties of 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol?
3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol has a molecular weight of 256.68 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,2,2-trifluoroethylsulfanylmethyl)phenol is sourced from PubChem (CID 56634489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).