(4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate

C7H17BF4OS — CID 13156729

IUPAC(4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate
SMILESC[S+](C)C(C)(C)CCO.F[B-](F)(F)F
InChIInChI=1S/C7H17OS.BF4/c1-7(2,5-6-8)9(3)4;2-1(3,4)5/h8H,5-6H2,1-4H3;/q+1;-1
InChIKeyRZSHXNRTYOEGRU-UHFFFAOYSA-N
MW236.08 g/mol
LogP2.33
Rot. Bonds3

About (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate

(4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate (PubChem CID 13156729) has the molecular formula C7H17BF4OS and a molecular weight of 236.08 g/mol. Its IUPAC name is (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name(4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate
PubChem CID13156729
Molecular FormulaC7H17BF4OS
Molecular Weight236.08 g/mol
Exact Mass236.10
IUPAC Name(4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate
SMILESC[S+](C)C(C)(C)CCO.F[B-](F)(F)F
InChIInChI=1S/C7H17OS.BF4/c1-7(2,5-6-8)9(3)4;2-1(3,4)5/h8H,5-6H2,1-4H3;/q+1;-1
InChIKeyRZSHXNRTYOEGRU-UHFFFAOYSA-N
XLogP2.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-Hydroxy-2-methylbutan-2-yl)-dimethylsulfanium
CID 13156730

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate?
The IUPAC name of (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate (CID 13156729) is (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate.
What is the SMILES notation for (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate?
The canonical SMILES for (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate is C[S+](C)C(C)(C)CCO.F[B-](F)(F)F.
What is the InChIKey of (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate?
The InChIKey is RZSHXNRTYOEGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17OS.BF4/c1-7(2,5-6-8)9(3)4;2-1(3,4)5/h8H,5-6H2,1-4H3;/q+1;-1.
What are the key properties of (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate?
(4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate has a molecular weight of 236.08 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-methylbutan-2-yl)-dimethylsulfanium tetrafluoroborate is sourced from PubChem (CID 13156729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).