methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate

C21H21FO3S — CID 70837078

IUPACmethyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate
SMILESCOC(=O)[C@](O)(Cc1cccc2ccccc12)C1C=C(F)C=CC1SC
InChIInChI=1S/C21H21FO3S/c1-25-20(23)21(24,18-12-16(22)10-11-19(18)26-2)13-15-8-5-7-14-6-3-4-9-17(14)15/h3-12,18-19,24H,13H2,1-2H3/t18?,19?,21-/m0/s1
InChIKeyQCEANWLULCLYRS-GRERDSQWSA-N
MW372.46 g/mol
LogP4.06
Rot. Bonds5

About methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate

methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate (PubChem CID 70837078) has the molecular formula C21H21FO3S and a molecular weight of 372.46 g/mol. Its IUPAC name is methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate
PubChem CID70837078
Molecular FormulaC21H21FO3S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Namemethyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate
SMILESCOC(=O)[C@](O)(Cc1cccc2ccccc12)C1C=C(F)C=CC1SC
InChIInChI=1S/C21H21FO3S/c1-25-20(23)21(24,18-12-16(22)10-11-19(18)26-2)13-15-8-5-7-14-6-3-4-9-17(14)15/h3-12,18-19,24H,13H2,1-2H3/t18?,19?,21-/m0/s1
InChIKeyQCEANWLULCLYRS-GRERDSQWSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate?
The IUPAC name of methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate (CID 70837078) is methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate?
The canonical SMILES for methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate is COC(=O)[C@](O)(Cc1cccc2ccccc12)C1C=C(F)C=CC1SC.
What is the InChIKey of methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate?
The InChIKey is QCEANWLULCLYRS-GRERDSQWSA-N. The full InChI is InChI=1S/C21H21FO3S/c1-25-20(23)21(24,18-12-16(22)10-11-19(18)26-2)13-15-8-5-7-14-6-3-4-9-17(14)15/h3-12,18-19,24H,13H2,1-2H3/t18?,19?,21-/m0/s1.
What are the key properties of methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate?
methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate has a molecular weight of 372.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-fluoro-6-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-hydroxy-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 70837078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).