barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate

C20H40BaO3S — CID 138397224

IUPACbarium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate
SMILESCCCCCCCCCCCCCCCCC(CC[S-])C(=O)[O-].O.[Ba+2]
InChIInChI=1S/C20H40O2S.Ba.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-23)20(21)22;;/h19,23H,2-18H2,1H3,(H,21,22);;1H2/q;+2;/p-2
InChIKeyMPXSLTBJVXTEBH-UHFFFAOYSA-L
MW497.93 g/mol
LogP3.96
Rot. Bonds18

About barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate

barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate (PubChem CID 138397224) has the molecular formula C20H40BaO3S and a molecular weight of 497.93 g/mol. Its IUPAC name is barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate.

Molecular Properties

Compound Namebarium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate
PubChem CID138397224
Molecular FormulaC20H40BaO3S
Molecular Weight497.93 g/mol
Exact Mass498.18
IUPAC Namebarium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate
SMILESCCCCCCCCCCCCCCCCC(CC[S-])C(=O)[O-].O.[Ba+2]
InChIInChI=1S/C20H40O2S.Ba.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-23)20(21)22;;/h19,23H,2-18H2,1H3,(H,21,22);;1H2/q;+2;/p-2
InChIKeyMPXSLTBJVXTEBH-UHFFFAOYSA-L
XLogP3.96
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate?
The IUPAC name of barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate (CID 138397224) is barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate.
What is the SMILES notation for barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate?
The canonical SMILES for barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate is CCCCCCCCCCCCCCCCC(CC[S-])C(=O)[O-].O.[Ba+2].
What is the InChIKey of barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate?
The InChIKey is MPXSLTBJVXTEBH-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H40O2S.Ba.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-23)20(21)22;;/h19,23H,2-18H2,1H3,(H,21,22);;1H2/q;+2;/p-2.
What are the key properties of barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate?
barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate has a molecular weight of 497.93 g/mol, XLogP of 3.96, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate is sourced from PubChem (CID 138397224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).