S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate

C16H18O3S — CID 170822662

IUPACS-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C)c2ccccc12
InChIInChI=1S/C16H18O3S/c1-10-7-8-14(13-6-4-3-5-12(10)13)16(19)15(18)9-20-11(2)17/h3-8,15-16,18-19H,9H2,1-2H3
InChIKeyGVRAULPKTCAXQE-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.82
Rot. Bonds4

About S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate (PubChem CID 170822662) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
PubChem CID170822662
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC NameS-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C)c2ccccc12
InChIInChI=1S/C16H18O3S/c1-10-7-8-14(13-6-4-3-5-12(10)13)16(19)15(18)9-20-11(2)17/h3-8,15-16,18-19H,9H2,1-2H3
InChIKeyGVRAULPKTCAXQE-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-(2-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822663
S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822691
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
3-amino-1-(4-methylnaphthalen-1-yl)propane-1,2-diol
CID 170828749
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
3-azido-1-(4-methylnaphthalen-1-yl)propane-1,2-diol
CID 170826749
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823224

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate (CID 170822662) is S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(C)c2ccccc12.
What is the InChIKey of S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate?
The InChIKey is GVRAULPKTCAXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-10-7-8-14(13-6-4-3-5-12(10)13)16(19)15(18)9-20-11(2)17/h3-8,15-16,18-19H,9H2,1-2H3.
What are the key properties of S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(4-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-(4-methylnaphthalen-1-yl)propyl] ethanethioate is sourced from PubChem (CID 170822662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).