3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C19H29O3S+ — CID 140741743

IUPAC3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCC(C)C(C(=O)c1ccc(OC(C)(C)C)cc1)[S+]1CCOCC1
InChIInChI=1S/C19H29O3S/c1-14(2)18(23-12-10-21-11-13-23)17(20)15-6-8-16(9-7-15)22-19(3,4)5/h6-9,14,18H,10-13H2,1-5H3/q+1
InChIKeyFEHPBJZYOZNOII-UHFFFAOYSA-N
MW337.51 g/mol
LogP3.72
Rot. Bonds5

About 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 140741743) has the molecular formula C19H29O3S+ and a molecular weight of 337.51 g/mol. Its IUPAC name is 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
PubChem CID140741743
Molecular FormulaC19H29O3S+
Molecular Weight337.51 g/mol
Exact Mass337.18
IUPAC Name3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCC(C)C(C(=O)c1ccc(OC(C)(C)C)cc1)[S+]1CCOCC1
InChIInChI=1S/C19H29O3S/c1-14(2)18(23-12-10-21-11-13-23)17(20)15-6-8-16(9-7-15)22-19(3,4)5/h6-9,14,18H,10-13H2,1-5H3/q+1
InChIKeyFEHPBJZYOZNOII-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium
CID 140816185
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one
CID 140741740
[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753259
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434
1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140692068
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857
2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 146005397
4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
CID 146005406
1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one
CID 163607877
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
(2,6-dimethoxyphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 141016567
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one
CID 146005409

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 140741743) is 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is CC(C)C(C(=O)c1ccc(OC(C)(C)C)cc1)[S+]1CCOCC1.
What is the InChIKey of 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The InChIKey is FEHPBJZYOZNOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29O3S/c1-14(2)18(23-12-10-21-11-13-23)17(20)15-6-8-16(9-7-15)22-19(3,4)5/h6-9,14,18H,10-13H2,1-5H3/q+1.
What are the key properties of 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 337.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 140741743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).