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

C24H28O3S — CID 134920500

IUPAC3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
SMILESC=CC(C)(COCc1ccccc1)C1CC(COCc2ccccc2)OC1=S
InChIInChI=1S/C24H28O3S/c1-3-24(2,18-26-16-20-12-8-5-9-13-20)22-14-21(27-23(22)28)17-25-15-19-10-6-4-7-11-19/h3-13,21-22H,1,14-18H2,2H3
InChIKeyYYZKNYUBWGXHJR-UHFFFAOYSA-N
MW396.55 g/mol
LogP5.34
Rot. Bonds10

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

3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione (PubChem CID 134920500) has the molecular formula C24H28O3S and a molecular weight of 396.55 g/mol. Its IUPAC name is 3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione.

Molecular Properties

Compound Name3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
PubChem CID134920500
Molecular FormulaC24H28O3S
Molecular Weight396.55 g/mol
Exact Mass396.18
IUPAC Name3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
SMILESC=CC(C)(COCc1ccccc1)C1CC(COCc2ccccc2)OC1=S
InChIInChI=1S/C24H28O3S/c1-3-24(2,18-26-16-20-12-8-5-9-13-20)22-14-21(27-23(22)28)17-25-15-19-10-6-4-7-11-19/h3-13,21-22H,1,14-18H2,2H3
InChIKeyYYZKNYUBWGXHJR-UHFFFAOYSA-N
XLogP5.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.34
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

3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
CID 134920499
(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
CID 11830926
5-(phenylmethoxymethyl)-3-prop-2-enyloxolane-2-thione
CID 14373651
3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
CID 134920380
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane
CID 11020033
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
2,2-difluorobut-3-enoxymethylbenzene
CID 170548757
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(2S,3R,4S,6S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxane
CID 70186984

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
The IUPAC name of 3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione (CID 134920500) is 3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione.
What is the SMILES notation for 3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
The canonical SMILES for 3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione is C=CC(C)(COCc1ccccc1)C1CC(COCc2ccccc2)OC1=S.
What is the InChIKey of 3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
The InChIKey is YYZKNYUBWGXHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3S/c1-3-24(2,18-26-16-20-12-8-5-9-13-20)22-14-21(27-23(22)28)17-25-15-19-10-6-4-7-11-19/h3-13,21-22H,1,14-18H2,2H3.
What are the key properties of 3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione has a molecular weight of 396.55 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione is sourced from PubChem (CID 134920500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).