(6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate

C16H17FO2S — CID 130344485

IUPAC(6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)Oc1ccc2cc(SC)ccc2c1
InChIInChI=1S/C16H17FO2S/c1-4-16(2,17)15(18)19-13-7-5-12-10-14(20-3)8-6-11(12)9-13/h5-10H,4H2,1-3H3
InChIKeyGELCSQDRFPUNNG-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.61
Rot. Bonds4

About (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate

(6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate (PubChem CID 130344485) has the molecular formula C16H17FO2S and a molecular weight of 292.38 g/mol. Its IUPAC name is (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate
PubChem CID130344485
Molecular FormulaC16H17FO2S
Molecular Weight292.38 g/mol
Exact Mass292.09
IUPAC Name(6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)Oc1ccc2cc(SC)ccc2c1
InChIInChI=1S/C16H17FO2S/c1-4-16(2,17)15(18)19-13-7-5-12-10-14(20-3)8-6-11(12)9-13/h5-10H,4H2,1-3H3
InChIKeyGELCSQDRFPUNNG-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate?
The IUPAC name of (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate (CID 130344485) is (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate.
What is the SMILES notation for (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate?
The canonical SMILES for (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)Oc1ccc2cc(SC)ccc2c1.
What is the InChIKey of (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate?
The InChIKey is GELCSQDRFPUNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO2S/c1-4-16(2,17)15(18)19-13-7-5-12-10-14(20-3)8-6-11(12)9-13/h5-10H,4H2,1-3H3.
What are the key properties of (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate?
(6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate has a molecular weight of 292.38 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 130344485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).