zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

C11H30O6P2S2Zn — CID 174937719

IUPACzinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESC[CH-]C.OP(O)(O)=S.OP(O)(O)=S.[CH2-]C(CC)CCCC.[Zn+2]
InChIInChI=1S/C8H17.C3H7.2H3O3PS.Zn/c1-4-6-7-8(3)5-2;1-3-2;2*1-4(2,3)5;/h8H,3-7H2,1-2H3;3H,1-2H3;2*(H3,1,2,3,5);/q2*-1;;;+2
InChIKeyLBEKHWKZSJZNDY-UHFFFAOYSA-N
MW449.83 g/mol
LogP2.64
Rot. Bonds4

About zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 174937719) has the molecular formula C11H30O6P2S2Zn and a molecular weight of 449.83 g/mol. Its IUPAC name is zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Namezinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID174937719
Molecular FormulaC11H30O6P2S2Zn
Molecular Weight449.83 g/mol
Exact Mass448.03
IUPAC Namezinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESC[CH-]C.OP(O)(O)=S.OP(O)(O)=S.[CH2-]C(CC)CCCC.[Zn+2]
InChIInChI=1S/C8H17.C3H7.2H3O3PS.Zn/c1-4-6-7-8(3)5-2;1-3-2;2*1-4(2,3)5;/h8H,3-7H2,1-2H3;3H,1-2H3;2*(H3,1,2,3,5);/q2*-1;;;+2
InChIKeyLBEKHWKZSJZNDY-UHFFFAOYSA-N
XLogP2.64
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.83
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)
CID 87115211
zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;3-methanidylheptane;2-methanidylpropane
CID 159416043
cobalt;3-methanidylheptane
CID 154097431
trizinc;tris(3-methanidylheptane);phosphate
CID 158042505
3-methanidylheptane;zinc;hydrobromide
CID 90200578
3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173302962
carbamodithioic acid;3-methanidylheptane;zinc
CID 174796340
lanthanum(3+);bis(3-methanidylheptane);phosphate
CID 175484799
bis(pentane);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173222128
bis(hexane);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173222467
bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174209331
azane;bis(hexane);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174057991

Frequently Asked Questions

What is the IUPAC name of zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 174937719) is zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is C[CH-]C.OP(O)(O)=S.OP(O)(O)=S.[CH2-]C(CC)CCCC.[Zn+2].
What is the InChIKey of zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is LBEKHWKZSJZNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17.C3H7.2H3O3PS.Zn/c1-4-6-7-8(3)5-2;1-3-2;2*1-4(2,3)5;/h8H,3-7H2,1-2H3;3H,1-2H3;2*(H3,1,2,3,5);/q2*-1;;;+2.
What are the key properties of zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 449.83 g/mol, XLogP of 2.64, 4 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 174937719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).