barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate)

C16H34BaO4S2 — CID 22410828

IUPACbarium(2+);bis(2-(2-butoxyethoxy)ethanethiolate)
SMILESCCCCOCCOCC[S-].CCCCOCCOCC[S-].[Ba+2]
InChIInChI=1S/2C8H18O2S.Ba/c2*1-2-3-4-9-5-6-10-7-8-11;/h2*11H,2-8H2,1H3;/q;;+2/p-2
InChIKeyNQGDSVJDJKJEQN-UHFFFAOYSA-L
MW491.91 g/mol
LogP2.35
Rot. Bonds16

About barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate)

barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate) (PubChem CID 22410828) has the molecular formula C16H34BaO4S2 and a molecular weight of 491.91 g/mol. Its IUPAC name is barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate).

Molecular Properties

Compound Namebarium(2+);bis(2-(2-butoxyethoxy)ethanethiolate)
PubChem CID22410828
Molecular FormulaC16H34BaO4S2
Molecular Weight491.91 g/mol
Exact Mass492.10
IUPAC Namebarium(2+);bis(2-(2-butoxyethoxy)ethanethiolate)
SMILESCCCCOCCOCC[S-].CCCCOCCOCC[S-].[Ba+2]
InChIInChI=1S/2C8H18O2S.Ba/c2*1-2-3-4-9-5-6-10-7-8-11;/h2*11H,2-8H2,1H3;/q;;+2/p-2
InChIKeyNQGDSVJDJKJEQN-UHFFFAOYSA-L
XLogP2.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate)?
The IUPAC name of barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate) (CID 22410828) is barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate).
What is the SMILES notation for barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate)?
The canonical SMILES for barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate) is CCCCOCCOCC[S-].CCCCOCCOCC[S-].[Ba+2].
What is the InChIKey of barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate)?
The InChIKey is NQGDSVJDJKJEQN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H18O2S.Ba/c2*1-2-3-4-9-5-6-10-7-8-11;/h2*11H,2-8H2,1H3;/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate)?
barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate) has a molecular weight of 491.91 g/mol, XLogP of 2.35, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-(2-butoxyethoxy)ethanethiolate) is sourced from PubChem (CID 22410828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).