3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione

C17H22O2S — CID 134920499

IUPAC3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
SMILESC=CC(C)(C)C1CC(COCc2ccccc2)OC1=S
InChIInChI=1S/C17H22O2S/c1-4-17(2,3)15-10-14(19-16(15)20)12-18-11-13-8-6-5-7-9-13/h4-9,14-15H,1,10-12H2,2-3H3
InChIKeyYTYMIMGXGNLATR-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.15
Rot. Bonds6

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

3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione (PubChem CID 134920499) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione.

Molecular Properties

Compound Name3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
PubChem CID134920499
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
SMILESC=CC(C)(C)C1CC(COCc2ccccc2)OC1=S
InChIInChI=1S/C17H22O2S/c1-4-17(2,3)15-10-14(19-16(15)20)12-18-11-13-8-6-5-7-9-13/h4-9,14-15H,1,10-12H2,2-3H3
InChIKeyYTYMIMGXGNLATR-UHFFFAOYSA-N
XLogP4.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
CID 134920500
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
(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
CID 11830926
trimethyl-[[(2R,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]silane
CID 100983477
tert-butyl-diphenyl-[[(2R,4S)-4-(phenylmethoxymethyl)oxetan-2-yl]methyl]silane
CID 102506117
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(2S,3R,4S,6S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxane
CID 70186984
(2S,6S)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11622905

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
The IUPAC name of 3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione (CID 134920499) is 3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione.
What is the SMILES notation for 3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
The canonical SMILES for 3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione is C=CC(C)(C)C1CC(COCc2ccccc2)OC1=S.
What is the InChIKey of 3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
The InChIKey is YTYMIMGXGNLATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-4-17(2,3)15-10-14(19-16(15)20)12-18-11-13-8-6-5-7-9-13/h4-9,14-15H,1,10-12H2,2-3H3.
What are the key properties of 3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione?
3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione has a molecular weight of 290.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione is sourced from PubChem (CID 134920499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).