3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione

C23H26O3S — CID 134920380

IUPAC3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
SMILESC=CC(COCc1ccccc1)C1CC(COCc2ccccc2)OC1=S
InChIInChI=1S/C23H26O3S/c1-2-20(16-24-14-18-9-5-3-6-10-18)22-13-21(26-23(22)27)17-25-15-19-11-7-4-8-12-19/h2-12,20-22H,1,13-17H2
InChIKeyPGBLLPPWBWPSDQ-UHFFFAOYSA-N
MW382.52 g/mol
LogP4.95
Rot. Bonds10

About 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione

3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione (PubChem CID 134920380) has the molecular formula C23H26O3S and a molecular weight of 382.52 g/mol. Its IUPAC name is 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione.

Molecular Properties

Compound Name3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
PubChem CID134920380
Molecular FormulaC23H26O3S
Molecular Weight382.52 g/mol
Exact Mass382.16
IUPAC Name3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
SMILESC=CC(COCc1ccccc1)C1CC(COCc2ccccc2)OC1=S
InChIInChI=1S/C23H26O3S/c1-2-20(16-24-14-18-9-5-3-6-10-18)22-13-21(26-23(22)27)17-25-15-19-11-7-4-8-12-19/h2-12,20-22H,1,13-17H2
InChIKeyPGBLLPPWBWPSDQ-UHFFFAOYSA-N
XLogP4.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(phenylmethoxymethyl)-3-prop-2-enyloxolane-2-thione
CID 14373651
3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
CID 134920499
3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
CID 134920500
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665
1-phenylmethoxybut-3-en-2-ylhydrazine
CID 131115304
(2S,3R,4S,6S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxane
CID 70186984
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
(2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one
CID 11163471
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
(2S,6S)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11622905

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
The IUPAC name of 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione (CID 134920380) is 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione.
What is the SMILES notation for 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
The canonical SMILES for 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione is C=CC(COCc1ccccc1)C1CC(COCc2ccccc2)OC1=S.
What is the InChIKey of 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
The InChIKey is PGBLLPPWBWPSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-2-20(16-24-14-18-9-5-3-6-10-18)22-13-21(26-23(22)27)17-25-15-19-11-7-4-8-12-19/h2-12,20-22H,1,13-17H2.
What are the key properties of 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione has a molecular weight of 382.52 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione is sourced from PubChem (CID 134920380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).