tert-butyl-methyl-(2-oxobutyl)sulfanium

C9H19OS+ — CID 18547553

IUPACtert-butyl-methyl-(2-oxobutyl)sulfanium
SMILESCCC(=O)C[S+](C)C(C)(C)C
InChIInChI=1S/C9H19OS/c1-6-8(10)7-11(5)9(2,3)4/h6-7H2,1-5H3/q+1
InChIKeyWMLJSLCDCCLCLK-UHFFFAOYSA-N
MW175.32 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl-methyl-(2-oxobutyl)sulfanium

tert-butyl-methyl-(2-oxobutyl)sulfanium (PubChem CID 18547553) has the molecular formula C9H19OS+ and a molecular weight of 175.32 g/mol. Its IUPAC name is tert-butyl-methyl-(2-oxobutyl)sulfanium.

Molecular Properties

Compound Nametert-butyl-methyl-(2-oxobutyl)sulfanium
PubChem CID18547553
Molecular FormulaC9H19OS+
Molecular Weight175.32 g/mol
Exact Mass175.12
IUPAC Nametert-butyl-methyl-(2-oxobutyl)sulfanium
SMILESCCC(=O)C[S+](C)C(C)(C)C
InChIInChI=1S/C9H19OS/c1-6-8(10)7-11(5)9(2,3)4/h6-7H2,1-5H3/q+1
InChIKeyWMLJSLCDCCLCLK-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium
CID 18547913
tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate
CID 18547638
tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547998
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
2-methoxy-2-methylpropane;pentan-3-one
CID 87285903
5,5-dihydroxyhexan-3-one
CID 57119015
benzene;pentan-3-one
CID 67378865
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
ethane-1,2-diol;pentan-3-one
CID 87374843
5-amino-5-methylheptan-3-one
CID 21330457

Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-(2-oxobutyl)sulfanium?
The IUPAC name of tert-butyl-methyl-(2-oxobutyl)sulfanium (CID 18547553) is tert-butyl-methyl-(2-oxobutyl)sulfanium.
What is the SMILES notation for tert-butyl-methyl-(2-oxobutyl)sulfanium?
The canonical SMILES for tert-butyl-methyl-(2-oxobutyl)sulfanium is CCC(=O)C[S+](C)C(C)(C)C.
What is the InChIKey of tert-butyl-methyl-(2-oxobutyl)sulfanium?
The InChIKey is WMLJSLCDCCLCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19OS/c1-6-8(10)7-11(5)9(2,3)4/h6-7H2,1-5H3/q+1.
What are the key properties of tert-butyl-methyl-(2-oxobutyl)sulfanium?
tert-butyl-methyl-(2-oxobutyl)sulfanium has a molecular weight of 175.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-(2-oxobutyl)sulfanium is sourced from PubChem (CID 18547553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).