4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol

C14H13F3OS — CID 112596026

IUPAC4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol
SMILESOc1ccc(SCCCC(F)(F)F)c2ccccc12
InChIInChI=1S/C14H13F3OS/c15-14(16,17)8-3-9-19-13-7-6-12(18)10-4-1-2-5-11(10)13/h1-2,4-7,18H,3,8-9H2
InChIKeyPWTRGPRABZALCN-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.98
Rot. Bonds4

About 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol

4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol (PubChem CID 112596026) has the molecular formula C14H13F3OS and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol
PubChem CID112596026
Molecular FormulaC14H13F3OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC Name4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol
SMILESOc1ccc(SCCCC(F)(F)F)c2ccccc12
InChIInChI=1S/C14H13F3OS/c15-14(16,17)8-3-9-19-13-7-6-12(18)10-4-1-2-5-11(10)13/h1-2,4-7,18H,3,8-9H2
InChIKeyPWTRGPRABZALCN-UHFFFAOYSA-N
XLogP4.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol?
The IUPAC name of 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol (CID 112596026) is 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol.
What is the SMILES notation for 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol?
The canonical SMILES for 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol is Oc1ccc(SCCCC(F)(F)F)c2ccccc12.
What is the InChIKey of 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol?
The InChIKey is PWTRGPRABZALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3OS/c15-14(16,17)8-3-9-19-13-7-6-12(18)10-4-1-2-5-11(10)13/h1-2,4-7,18H,3,8-9H2.
What are the key properties of 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol?
4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol has a molecular weight of 286.32 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 112596026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).