methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate

C16H16O3S — CID 19877603

IUPACmethyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate
SMILESCOC(=O)CC(Sc1ccc2ccccc2c1)C(C)=O
InChIInChI=1S/C16H16O3S/c1-11(17)15(10-16(18)19-2)20-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15H,10H2,1-2H3
InChIKeyJILHKXVKDMRNAL-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.45
Rot. Bonds5

About methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate

methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate (PubChem CID 19877603) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate
PubChem CID19877603
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Namemethyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate
SMILESCOC(=O)CC(Sc1ccc2ccccc2c1)C(C)=O
InChIInChI=1S/C16H16O3S/c1-11(17)15(10-16(18)19-2)20-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15H,10H2,1-2H3
InChIKeyJILHKXVKDMRNAL-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate
CID 139689062
methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate
CID 19877611
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid
CID 54439780
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
(2S)-N-(2-methoxyethyl)-2-naphthalen-2-ylsulfanylpropanamide
CID 8957294
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate
CID 155298465
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate
CID 57132417

Frequently Asked Questions

What is the IUPAC name of methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate?
The IUPAC name of methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate (CID 19877603) is methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate.
What is the SMILES notation for methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate?
The canonical SMILES for methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate is COC(=O)CC(Sc1ccc2ccccc2c1)C(C)=O.
What is the InChIKey of methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate?
The InChIKey is JILHKXVKDMRNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11(17)15(10-16(18)19-2)20-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15H,10H2,1-2H3.
What are the key properties of methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate?
methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate has a molecular weight of 288.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate is sourced from PubChem (CID 19877603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).