5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione

C13H16O3S — CID 101226498

IUPAC5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione
SMILESCC1(COCc2ccccc2)COC(=S)OC1
InChIInChI=1S/C13H16O3S/c1-13(9-15-12(17)16-10-13)8-14-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyBTJWPQFLJFELQC-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.54
Rot. Bonds4

About 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione

5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione (PubChem CID 101226498) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione.

Molecular Properties

Compound Name5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione
PubChem CID101226498
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione
SMILESCC1(COCc2ccccc2)COC(=S)OC1
InChIInChI=1S/C13H16O3S/c1-13(9-15-12(17)16-10-13)8-14-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyBTJWPQFLJFELQC-UHFFFAOYSA-N
XLogP2.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 102072347
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
5-methyl-5-(phenylmethoxymethyl)-2-propan-2-yl-1,3-dioxane
CID 18977333
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 22066200
(3-methyloxetan-3-yl)methyl 2-phenylmethoxyacetate
CID 164728573
[(1R)-2,2-dibromo-1-methylcyclopropyl]methoxymethylbenzene
CID 164670270
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
[3-(hydroxymethyl)oxetan-3-yl]methanol;[3-(phenylmethoxymethyl)oxetan-3-yl]methanol
CID 159973315
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione?
The IUPAC name of 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione (CID 101226498) is 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione.
What is the SMILES notation for 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione?
The canonical SMILES for 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione is CC1(COCc2ccccc2)COC(=S)OC1.
What is the InChIKey of 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione?
The InChIKey is BTJWPQFLJFELQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(9-15-12(17)16-10-13)8-14-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione?
5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione has a molecular weight of 252.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione is sourced from PubChem (CID 101226498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).