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

C15H18O4S — CID 170822679

IUPACS-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C15H18O4S/c1-9(16)20-8-14(18)15(19)12-3-2-11-7-13(17)5-4-10(11)6-12/h2-3,6,14-15,18-19H,4-5,7-8H2,1H3
InChIKeyXFINNBAICIVUIY-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.42
Rot. Bonds4

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

S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate (PubChem CID 170822679) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
PubChem CID170822679
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC NameS-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C15H18O4S/c1-9(16)20-8-14(18)15(19)12-3-2-11-7-13(17)5-4-10(11)6-12/h2-3,6,14-15,18-19H,4-5,7-8H2,1H3
InChIKeyXFINNBAICIVUIY-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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

S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid
CID 171878420
S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
CID 170822672
ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate
CID 171898127
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822119
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate (CID 170822679) is S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc2c(c1)CCC(=O)C2.
What is the InChIKey of S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate?
The InChIKey is XFINNBAICIVUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-9(16)20-8-14(18)15(19)12-3-2-11-7-13(17)5-4-10(11)6-12/h2-3,6,14-15,18-19H,4-5,7-8H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate has a molecular weight of 294.37 g/mol, XLogP of 1.42, 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-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate is sourced from PubChem (CID 170822679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).