barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene

C12H18BaOS — CID 173284459

IUPACbarium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.Oc1ccccc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H6O.C6H10S.Ba.2H/c7-6-4-2-1-3-5-6;1-3-5-7-6-4-2;;;/h1-5,7H;3-4H,1-2,5-6H2;;;/q;;+2;2*-1
InChIKeyPOWJPKRJFPNXPT-UHFFFAOYSA-N
MW347.67 g/mol
LogP3.33
Rot. Bonds4

About barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene

barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene (PubChem CID 173284459) has the molecular formula C12H18BaOS and a molecular weight of 347.67 g/mol. Its IUPAC name is barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene.

Molecular Properties

Compound Namebarium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene
PubChem CID173284459
Molecular FormulaC12H18BaOS
Molecular Weight347.67 g/mol
Exact Mass348.01
IUPAC Namebarium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.Oc1ccccc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H6O.C6H10S.Ba.2H/c7-6-4-2-1-3-5-6;1-3-5-7-6-4-2;;;/h1-5,7H;3-4H,1-2,5-6H2;;;/q;;+2;2*-1
InChIKeyPOWJPKRJFPNXPT-UHFFFAOYSA-N
XLogP3.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene?
The IUPAC name of barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene (CID 173284459) is barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene.
What is the SMILES notation for barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene?
The canonical SMILES for barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene is C=CCSCC=C.Oc1ccccc1.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene?
The InChIKey is POWJPKRJFPNXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C6H10S.Ba.2H/c7-6-4-2-1-3-5-6;1-3-5-7-6-4-2;;;/h1-5,7H;3-4H,1-2,5-6H2;;;/q;;+2;2*-1.
What are the key properties of barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene?
barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene has a molecular weight of 347.67 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene is sourced from PubChem (CID 173284459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).