S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate

C15H18O4S — CID 170822672

IUPACS-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C15H18O4S/c1-9(16)20-8-14(18)15(19)11-6-5-10-3-2-4-13(17)12(10)7-11/h5-7,14-15,18-19H,2-4,8H2,1H3
InChIKeyFIHBNLDFJHYADM-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.88
Rot. Bonds4

About S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate (PubChem CID 170822672) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
PubChem CID170822672
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC NameS-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C15H18O4S/c1-9(16)20-8-14(18)15(19)11-6-5-10-3-2-4-13(17)12(10)7-11/h5-7,14-15,18-19H,2-4,8H2,1H3
InChIKeyFIHBNLDFJHYADM-UHFFFAOYSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S*,4S*)-3,4-dihydroxy-7-methyl-3,4-dihydro-1(2H)-naphthalenone
CID 11745472
(3R*,4S*)-3,4-dihydroxy-7-methyl-3,4-dihydro-1(2H)-naphthalenone
CID 11830259
7-(Hydroxymethyl)-2-methyl-1,4-naphthalenedione
CID 11820154
3-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015552
4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015556
2-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015560
8-Oxo-1-(pentylthiocarbonyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 16046296
(7R,8R)-7,8-dihydroxy-8-methyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 44291885
(7S,8R)-7,8-dihydroxy-8-methyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 44291899
4-Hydroxy-3-(propylsulfanylmethyl)naphthalene-1,2-dione
CID 71569234
6-(2-Methylpropylsulfanylmethyl)naphthalene-2-carboxylic acid
CID 155524771
8-[(2R)-2-hydroxy-4-methylpent-3-enyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
CID 162965230

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate (CID 170822672) is S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate?
The InChIKey is FIHBNLDFJHYADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-9(16)20-8-14(18)15(19)11-6-5-10-3-2-4-13(17)12(10)7-11/h5-7,14-15,18-19H,2-4,8H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate has a molecular weight of 294.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate is sourced from PubChem (CID 170822672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).