4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one

C18H24O3S — CID 123921694

IUPAC4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
SMILESCOC1=C(CC(C)C)C(=O)OC(CCSc2ccccc2)C1
InChIInChI=1S/C18H24O3S/c1-13(2)11-16-17(20-3)12-14(21-18(16)19)9-10-22-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyQAFMHETXMDQUFD-UHFFFAOYSA-N
MW320.45 g/mol
LogP4.43
Rot. Bonds7

About 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one

4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one (PubChem CID 123921694) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
PubChem CID123921694
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
SMILESCOC1=C(CC(C)C)C(=O)OC(CCSc2ccccc2)C1
InChIInChI=1S/C18H24O3S/c1-13(2)11-16-17(20-3)12-14(21-18(16)19)9-10-22-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyQAFMHETXMDQUFD-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
ethyl 4-ethoxy-2-phenylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865304
ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865309
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
CID 56641002
(5-Formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate
CID 134865423
4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one
CID 155936372
2-(4-fluorophenyl)sulfanyl-3,4-dipropyl-2H-furan-5-one
CID 102218877
[(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate
CID 170851485
Cyclohex-2-en-1-yl 2-phenylsulfanylpropanoate
CID 316909
2H-Pyran-5-acetic acid, 6-(bromomethyl)-4-methoxy-2-oxo-alpha-(phenylthio)-, ethyl ester
CID 572985
methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 11110416

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one (CID 123921694) is 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one is COC1=C(CC(C)C)C(=O)OC(CCSc2ccccc2)C1.
What is the InChIKey of 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one?
The InChIKey is QAFMHETXMDQUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-13(2)11-16-17(20-3)12-14(21-18(16)19)9-10-22-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one?
4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one has a molecular weight of 320.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 123921694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).