4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol

C13H11F3OS — CID 112596022

IUPAC4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol
SMILESOc1ccc(SCCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H11F3OS/c14-13(15,16)7-8-18-12-6-5-11(17)9-3-1-2-4-10(9)12/h1-6,17H,7-8H2
InChIKeyOINIERWZEPDKRF-UHFFFAOYSA-N
MW272.29 g/mol
LogP4.59
Rot. Bonds3

About 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol

4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol (PubChem CID 112596022) has the molecular formula C13H11F3OS and a molecular weight of 272.29 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol
PubChem CID112596022
Molecular FormulaC13H11F3OS
Molecular Weight272.29 g/mol
Exact Mass272.05
IUPAC Name4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol
SMILESOc1ccc(SCCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H11F3OS/c14-13(15,16)7-8-18-12-6-5-11(17)9-3-1-2-4-10(9)12/h1-6,17H,7-8H2
InChIKeyOINIERWZEPDKRF-UHFFFAOYSA-N
XLogP4.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol?
The IUPAC name of 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol (CID 112596022) is 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol.
What is the SMILES notation for 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol?
The canonical SMILES for 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol is Oc1ccc(SCCC(F)(F)F)c2ccccc12.
What is the InChIKey of 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol?
The InChIKey is OINIERWZEPDKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3OS/c14-13(15,16)7-8-18-12-6-5-11(17)9-3-1-2-4-10(9)12/h1-6,17H,7-8H2.
What are the key properties of 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol?
4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol has a molecular weight of 272.29 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 112596022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).