ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate

C19H17FO2S — CID 146181571

IUPACethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccccc2)c2cc(F)ccc2CC1
InChIInChI=1S/C19H17FO2S/c1-2-22-19(21)16-11-9-13-8-10-14(20)12-17(13)18(16)23-15-6-4-3-5-7-15/h3-8,10,12H,2,9,11H2,1H3
InChIKeyZNAAKEOIVJDGDP-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.84
Rot. Bonds4

About ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate

ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 146181571) has the molecular formula C19H17FO2S and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate
PubChem CID146181571
Molecular FormulaC19H17FO2S
Molecular Weight328.41 g/mol
Exact Mass328.09
IUPAC Nameethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccccc2)c2cc(F)ccc2CC1
InChIInChI=1S/C19H17FO2S/c1-2-22-19(21)16-11-9-13-8-10-14(20)12-17(13)18(16)23-15-6-4-3-5-7-15/h3-8,10,12H,2,9,11H2,1H3
InChIKeyZNAAKEOIVJDGDP-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate (CID 146181571) is ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate is CCOC(=O)C1=C(Sc2ccccc2)c2cc(F)ccc2CC1.
What is the InChIKey of ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is ZNAAKEOIVJDGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO2S/c1-2-22-19(21)16-11-9-13-8-10-14(20)12-17(13)18(16)23-15-6-4-3-5-7-15/h3-8,10,12H,2,9,11H2,1H3.
What are the key properties of ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate?
ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 146181571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).