S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate

C17H18O3S — CID 57245485

IUPACS-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CO[C@H](COc2ccc3ccccc3c2)C1
InChIInChI=1S/C17H18O3S/c1-12(18)21-17-9-16(20-11-17)10-19-15-7-6-13-4-2-3-5-14(13)8-15/h2-8,16-17H,9-11H2,1H3/t16-,17+/m0/s1
InChIKeyQUPGCOHREWAFAZ-DLBZAZTESA-N
MW302.39 g/mol
LogP3.66
Rot. Bonds4

About S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate

S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate (PubChem CID 57245485) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate
PubChem CID57245485
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC NameS-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CO[C@H](COc2ccc3ccccc3c2)C1
InChIInChI=1S/C17H18O3S/c1-12(18)21-17-9-16(20-11-17)10-19-15-7-6-13-4-2-3-5-14(13)8-15/h2-8,16-17H,9-11H2,1H3/t16-,17+/m0/s1
InChIKeyQUPGCOHREWAFAZ-DLBZAZTESA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate
CID 57173453
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
2-naphthalen-2-yloxy-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 9295169
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
N'-(2-naphthalen-2-yloxyacetyl)-4-(oxolan-2-ylmethoxy)benzohydrazide
CID 17222481
2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane
CID 140948259
[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-(2-hydroxyphenyl)methanone
CID 141433843
2-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypyrimidine
CID 142978717
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871
methyl 6-(oxiran-2-ylmethoxy)-1-benzofuran-2-carboxylate
CID 146098589
5-(phenoxymethyl)oxolane-3-thiol
CID 18924021

Frequently Asked Questions

What is the IUPAC name of S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate?
The IUPAC name of S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate (CID 57245485) is S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate?
The canonical SMILES for S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate is CC(=O)S[C@H]1CO[C@H](COc2ccc3ccccc3c2)C1.
What is the InChIKey of S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate?
The InChIKey is QUPGCOHREWAFAZ-DLBZAZTESA-N. The full InChI is InChI=1S/C17H18O3S/c1-12(18)21-17-9-16(20-11-17)10-19-15-7-6-13-4-2-3-5-14(13)8-15/h2-8,16-17H,9-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate?
S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate has a molecular weight of 302.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate is sourced from PubChem (CID 57245485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).