barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride

C14H33BaO2PS2 — CID 174264206

IUPACbarium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride
SMILESCCCCCCCOP(=S)(S)OCCCCCCC.[Ba+2].[H-].[H-]
InChIInChI=1S/C14H31O2PS2.Ba.2H/c1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2;;;/h3-14H2,1-2H3,(H,18,19);;;/q;+2;2*-1
InChIKeyJXKXUNQLBJACMM-UHFFFAOYSA-N
MW465.85 g/mol
LogP5.96
Rot. Bonds14

About barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride

barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride (PubChem CID 174264206) has the molecular formula C14H33BaO2PS2 and a molecular weight of 465.85 g/mol. Its IUPAC name is barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride.

Molecular Properties

Compound Namebarium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride
PubChem CID174264206
Molecular FormulaC14H33BaO2PS2
Molecular Weight465.85 g/mol
Exact Mass466.07
IUPAC Namebarium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride
SMILESCCCCCCCOP(=S)(S)OCCCCCCC.[Ba+2].[H-].[H-]
InChIInChI=1S/C14H31O2PS2.Ba.2H/c1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2;;;/h3-14H2,1-2H3,(H,18,19);;;/q;+2;2*-1
InChIKeyJXKXUNQLBJACMM-UHFFFAOYSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.85
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

di(nonoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 3816158
CID 158562006
CID 158562006
butoxy-octoxy-sulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 174854596
dodecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217451
octadecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217594
dibutoxy-sulfanyl-sulfanylidene-λ5-phosphane;iron
CID 161397250
CID 156594251
CID 156594251
bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane
CID 21416363
hexoxy-propan-2-yloxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 151700635
dipropoxy-sulfanyl-sulfanylidene-λ5-phosphane;sulfane
CID 173229202
hexoxy-octoxy-sulfanylidene-sulfido-λ5-phosphane
CID 168851280
cyclohexyloxy-nonoxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 174457539

Frequently Asked Questions

What is the IUPAC name of barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride?
The IUPAC name of barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride (CID 174264206) is barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride.
What is the SMILES notation for barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride?
The canonical SMILES for barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride is CCCCCCCOP(=S)(S)OCCCCCCC.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride?
The InChIKey is JXKXUNQLBJACMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31O2PS2.Ba.2H/c1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2;;;/h3-14H2,1-2H3,(H,18,19);;;/q;+2;2*-1.
What are the key properties of barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride?
barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride has a molecular weight of 465.85 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride is sourced from PubChem (CID 174264206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).