4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol

C12H9F3OS — CID 112596050

IUPAC4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol
SMILESOc1ccc(SCC(F)(F)F)c2ccccc12
InChIInChI=1S/C12H9F3OS/c13-12(14,15)7-17-11-6-5-10(16)8-3-1-2-4-9(8)11/h1-6,16H,7H2
InChIKeyFZBRMQMHZGOTMO-UHFFFAOYSA-N
MW258.26 g/mol
LogP4.20
Rot. Bonds2

About 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol

4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol (PubChem CID 112596050) has the molecular formula C12H9F3OS and a molecular weight of 258.26 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol
PubChem CID112596050
Molecular FormulaC12H9F3OS
Molecular Weight258.26 g/mol
Exact Mass258.03
IUPAC Name4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol
SMILESOc1ccc(SCC(F)(F)F)c2ccccc12
InChIInChI=1S/C12H9F3OS/c13-12(14,15)7-17-11-6-5-10(16)8-3-1-2-4-9(8)11/h1-6,16H,7H2
InChIKeyFZBRMQMHZGOTMO-UHFFFAOYSA-N
XLogP4.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol (CID 112596050) is 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol is Oc1ccc(SCC(F)(F)F)c2ccccc12.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol?
The InChIKey is FZBRMQMHZGOTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3OS/c13-12(14,15)7-17-11-6-5-10(16)8-3-1-2-4-9(8)11/h1-6,16H,7H2.
What are the key properties of 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol?
4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol has a molecular weight of 258.26 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 112596050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).