barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane

C5H14BaO3S2 — CID 173237686

IUPACbarium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane
SMILESCC(C)CCOS(=O)(O)=S.[Ba+2].[H-].[H-]
InChIInChI=1S/C5H12O3S2.Ba.2H/c1-5(2)3-4-8-10(6,7)9;;;/h5H,3-4H2,1-2H3,(H,6,7,9);;;/q;+2;2*-1
InChIKeyXIXZMXYJBYQQOZ-UHFFFAOYSA-N
MW323.63 g/mol
LogP1.03
Rot. Bonds4

About barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane

barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane (PubChem CID 173237686) has the molecular formula C5H14BaO3S2 and a molecular weight of 323.63 g/mol. Its IUPAC name is barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Namebarium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane
PubChem CID173237686
Molecular FormulaC5H14BaO3S2
Molecular Weight323.63 g/mol
Exact Mass323.94
IUPAC Namebarium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane
SMILESCC(C)CCOS(=O)(O)=S.[Ba+2].[H-].[H-]
InChIInChI=1S/C5H12O3S2.Ba.2H/c1-5(2)3-4-8-10(6,7)9;;;/h5H,3-4H2,1-2H3,(H,6,7,9);;;/q;+2;2*-1
InChIKeyXIXZMXYJBYQQOZ-UHFFFAOYSA-N
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.63
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylbutyl ethanesulfonate
CID 139845432
2-hydroxysulfonothioyloxy-N-methylethanamine
CID 140635513
ethoxy-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 20526997
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate
CID 90416146
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
methoxy 3-methylbutyl sulfate
CID 175102300
ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate
CID 173151092
CID 87964980
CID 87964980
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749078
4-hydroxysulfonothioyloxybutan-2-one
CID 161326060

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane (CID 173237686) is barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane is CC(C)CCOS(=O)(O)=S.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is XIXZMXYJBYQQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S2.Ba.2H/c1-5(2)3-4-8-10(6,7)9;;;/h5H,3-4H2,1-2H3,(H,6,7,9);;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane?
barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 323.63 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 173237686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).