3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one

C22H27O2S2+ — CID 140741740

IUPAC3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCOCC1
InChIInChI=1S/C22H27O2S2/c1-22(2,3)21(26-15-13-24-14-16-26)20(23)17-9-11-19(12-10-17)25-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3/q+1
InChIKeyLMVUWZPBONSZPQ-UHFFFAOYSA-N
MW387.59 g/mol
LogP5.08
Rot. Bonds5

About 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one

3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one (PubChem CID 140741740) has the molecular formula C22H27O2S2+ and a molecular weight of 387.59 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one
PubChem CID140741740
Molecular FormulaC22H27O2S2+
Molecular Weight387.59 g/mol
Exact Mass387.14
IUPAC Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCOCC1
InChIInChI=1S/C22H27O2S2/c1-22(2,3)21(26-15-13-24-14-16-26)20(23)17-9-11-19(12-10-17)25-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3/q+1
InChIKeyLMVUWZPBONSZPQ-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.08
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

2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one
CID 140692067
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753259
1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 171722815
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one
CID 144959764
3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140741743
1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one
CID 140692105
1-[4-(4-benzoylphenyl)sulfanylphenyl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 58731884
[4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753389
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
2-methyl-2-morpholin-4-yl-1-[4-(1-phenylethenylsulfanyl)phenyl]propan-1-one
CID 18755073
2-benzoyl-3,3-dimethylbutanoic acid
CID 19596612

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one?
The IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one (CID 140741740) is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one is CC(C)(C)C(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCOCC1.
What is the InChIKey of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one?
The InChIKey is LMVUWZPBONSZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O2S2/c1-22(2,3)21(26-15-13-24-14-16-26)20(23)17-9-11-19(12-10-17)25-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3/q+1.
What are the key properties of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one?
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one has a molecular weight of 387.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 140741740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).