octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

C8H23O6P2S2Zn- — CID 174708790

IUPACoctane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESOP(O)(O)=S.OP(O)(O)=S.[CH2-]CCCCCCC.[Zn]
InChIInChI=1S/C8H17.2H3O3PS.Zn/c1-3-5-7-8-6-4-2;2*1-4(2,3)5;/h1,3-8H2,2H3;2*(H3,1,2,3,5);/q-1;;;
InChIKeyBKIRCQLNHZCUPJ-UHFFFAOYSA-N
MW406.74 g/mol
LogP1.55
Rot. Bonds5

About octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (PubChem CID 174708790) has the molecular formula C8H23O6P2S2Zn- and a molecular weight of 406.74 g/mol. Its IUPAC name is octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.

Molecular Properties

Compound Nameoctane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
PubChem CID174708790
Molecular FormulaC8H23O6P2S2Zn-
Molecular Weight406.74 g/mol
Exact Mass404.97
IUPAC Nameoctane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESOP(O)(O)=S.OP(O)(O)=S.[CH2-]CCCCCCC.[Zn]
InChIInChI=1S/C8H17.2H3O3PS.Zn/c1-3-5-7-8-6-4-2;2*1-4(2,3)5;/h1,3-8H2,2H3;2*(H3,1,2,3,5);/q-1;;;
InChIKeyBKIRCQLNHZCUPJ-UHFFFAOYSA-N
XLogP1.55
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

zinc;bis(dodecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174490213
bis(dodecane);molybdenum(2+);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 175245259
bis(decane);oxomolybdenum;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174574861
bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173005691
hexadecane;phosphoric acid;zinc
CID 87392873
bis(octane);zinc
CID 175041964
heptadecane
CID 156905849
bis(hexane);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173222467
magnesium;dodecane;phosphoric acid
CID 173337658
neodymium;bis(octane);phosphoric acid
CID 174405180
sodium;phosphoric acid;tridecane
CID 162219181
cadmium;octadecane;phosphoric acid
CID 174848496

Frequently Asked Questions

What is the IUPAC name of octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The IUPAC name of octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (CID 174708790) is octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.
What is the SMILES notation for octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The canonical SMILES for octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is OP(O)(O)=S.OP(O)(O)=S.[CH2-]CCCCCCC.[Zn].
What is the InChIKey of octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The InChIKey is BKIRCQLNHZCUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17.2H3O3PS.Zn/c1-3-5-7-8-6-4-2;2*1-4(2,3)5;/h1,3-8H2,2H3;2*(H3,1,2,3,5);/q-1;;;.
What are the key properties of octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc has a molecular weight of 406.74 g/mol, XLogP of 1.55, 5 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is sourced from PubChem (CID 174708790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).