S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate

C16H18O3S — CID 170822663

IUPACS-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1c(C)ccc2ccccc12
InChIInChI=1S/C16H18O3S/c1-10-7-8-12-5-3-4-6-13(12)15(10)16(19)14(18)9-20-11(2)17/h3-8,14,16,18-19H,9H2,1-2H3
InChIKeyPJJIPPOYCFQPJO-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.82
Rot. Bonds4

About S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate (PubChem CID 170822663) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate
PubChem CID170822663
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC NameS-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1c(C)ccc2ccccc12
InChIInChI=1S/C16H18O3S/c1-10-7-8-12-5-3-4-6-13(12)15(10)16(19)14(18)9-20-11(2)17/h3-8,14,16,18-19H,9H2,1-2H3
InChIKeyPJJIPPOYCFQPJO-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822662
S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
CID 170822150
2,3-dimethyl-1-(2-methylnaphthalen-1-yl)butan-1-ol
CID 81432516
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
1-(2-methylnaphthalen-1-yl)propan-1-ol
CID 80502673
S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822691
S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate
CID 170822766
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
S-[2,3-dihydroxy-3-(2,4,6-trichlorophenyl)propyl] ethanethioate
CID 170823146

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate (CID 170822663) is S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1c(C)ccc2ccccc12.
What is the InChIKey of S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate?
The InChIKey is PJJIPPOYCFQPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-10-7-8-12-5-3-4-6-13(12)15(10)16(19)14(18)9-20-11(2)17/h3-8,14,16,18-19H,9H2,1-2H3.
What are the key properties of S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate has a molecular weight of 290.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate is sourced from PubChem (CID 170822663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).