2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one

C19H29O2S+ — CID 140741704

IUPAC2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
SMILESCCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1
InChIInChI=1S/C19H29O2S/c1-6-18(2,3)16-9-7-15(8-10-16)17(20)19(4,5)22-13-11-21-12-14-22/h7-10H,6,11-14H2,1-5H3/q+1
InChIKeyAHZZAIVHSMCHGG-UHFFFAOYSA-N
MW321.51 g/mol
LogP3.98
Rot. Bonds5

About 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one

2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one (PubChem CID 140741704) has the molecular formula C19H29O2S+ and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
PubChem CID140741704
Molecular FormulaC19H29O2S+
Molecular Weight321.51 g/mol
Exact Mass321.19
IUPAC Name2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
SMILESCCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1
InChIInChI=1S/C19H29O2S/c1-6-18(2,3)16-9-7-15(8-10-16)17(20)19(4,5)22-13-11-21-12-14-22/h7-10H,6,11-14H2,1-5H3/q+1
InChIKeyAHZZAIVHSMCHGG-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methylbutan-2-yl)phenyl]propan-1-one
CID 19870051
(5-bromothiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanone
CID 66258191
tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate
CID 23535053
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
(5-chlorofuran-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanone
CID 106683844
1-[4-(2-methylbutan-2-yl)phenyl]-2-phenylethanone
CID 66258775
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one
CID 161153433
2-(4-fluorophenyl)-1-[4-(2-methylbutan-2-yl)phenyl]ethanone
CID 66245946
(4-fluoro-3-methylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone
CID 66245563
2,4-bis(2-methylbutan-2-yl)benzamide
CID 91508673

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?
The IUPAC name of 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one (CID 140741704) is 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one is CCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1.
What is the InChIKey of 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?
The InChIKey is AHZZAIVHSMCHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29O2S/c1-6-18(2,3)16-9-7-15(8-10-16)17(20)19(4,5)22-13-11-21-12-14-22/h7-10H,6,11-14H2,1-5H3/q+1.
What are the key properties of 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?
2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one has a molecular weight of 321.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one is sourced from PubChem (CID 140741704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).