(4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium

C9H19O2S+ — CID 13156726

IUPAC(4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium
SMILESCC(=O)OCCC(C)(C)[S+](C)C
InChIInChI=1S/C9H19O2S/c1-8(10)11-7-6-9(2,3)12(4)5/h6-7H2,1-5H3/q+1
InChIKeyWVXHIVJNWIIUPJ-UHFFFAOYSA-N
MW191.32 g/mol
LogP1.60
Rot. Bonds4

About (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium

(4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium (PubChem CID 13156726) has the molecular formula C9H19O2S+ and a molecular weight of 191.32 g/mol. Its IUPAC name is (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium.

Molecular Properties

Compound Name(4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium
PubChem CID13156726
Molecular FormulaC9H19O2S+
Molecular Weight191.32 g/mol
Exact Mass191.11
IUPAC Name(4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium
SMILESCC(=O)OCCC(C)(C)[S+](C)C
InChIInChI=1S/C9H19O2S/c1-8(10)11-7-6-9(2,3)12(4)5/h6-7H2,1-5H3/q+1
InChIKeyWVXHIVJNWIIUPJ-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium?
The IUPAC name of (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium (CID 13156726) is (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium.
What is the SMILES notation for (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium?
The canonical SMILES for (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium is CC(=O)OCCC(C)(C)[S+](C)C.
What is the InChIKey of (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium?
The InChIKey is WVXHIVJNWIIUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O2S/c1-8(10)11-7-6-9(2,3)12(4)5/h6-7H2,1-5H3/q+1.
What are the key properties of (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium?
(4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium has a molecular weight of 191.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2-methylbutan-2-yl)-dimethylsulfanium is sourced from PubChem (CID 13156726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).