3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane

C16H24O2S — CID 15627224

IUPAC3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane
SMILESCOC(C1CCCOC1)C(C)Sc1ccc(C)cc1
InChIInChI=1S/C16H24O2S/c1-12-6-8-15(9-7-12)19-13(2)16(17-3)14-5-4-10-18-11-14/h6-9,13-14,16H,4-5,10-11H2,1-3H3
InChIKeyUVZJLAPADSGQIV-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.92
Rot. Bonds5

About 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane

3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane (PubChem CID 15627224) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane.

Molecular Properties

Compound Name3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane
PubChem CID15627224
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane
SMILESCOC(C1CCCOC1)C(C)Sc1ccc(C)cc1
InChIInChI=1S/C16H24O2S/c1-12-6-8-15(9-7-12)19-13(2)16(17-3)14-5-4-10-18-11-14/h6-9,13-14,16H,4-5,10-11H2,1-3H3
InChIKeyUVZJLAPADSGQIV-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)sulfanyloxane-3,4,5-triol
CID 172461518
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxan-2-ol
CID 135060236
2-(4-Methylphenyl)sulfanyloxane
CID 10104512
4-Methylphenyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10411640
4-Methylphenyl 1-thio-alpha-D-mannopyranoside
CID 23635454
1-Benzoyl-4-(2,3-dichlorophenyl)piperazine
CID 46782297
2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
5-Fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 58178537
4,5-Dibutoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane
CID 68402807
5-Butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane
CID 70986697

Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane?
The IUPAC name of 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane (CID 15627224) is 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane.
What is the SMILES notation for 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane?
The canonical SMILES for 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane is COC(C1CCCOC1)C(C)Sc1ccc(C)cc1.
What is the InChIKey of 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane?
The InChIKey is UVZJLAPADSGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-12-6-8-15(9-7-12)19-13(2)16(17-3)14-5-4-10-18-11-14/h6-9,13-14,16H,4-5,10-11H2,1-3H3.
What are the key properties of 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane?
3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane has a molecular weight of 280.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxy-2-(4-methylphenyl)sulfanylpropyl]oxane is sourced from PubChem (CID 15627224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).