zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)

C16H37O2PS2Zn — CID 87115211

IUPACzinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)
SMILESOP(O)(=S)S.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Zn+2]
InChIInChI=1S/2C8H17.H3O2PS2.Zn/c2*1-4-6-7-8(3)5-2;1-3(2,4)5;/h2*8H,3-7H2,1-2H3;(H3,1,2,4,5);/q2*-1;;+2
InChIKeyNXWHYJGLKAKMGI-UHFFFAOYSA-N
MW421.97 g/mol
LogP6.20
Rot. Bonds8

About zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)

zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane) (PubChem CID 87115211) has the molecular formula C16H37O2PS2Zn and a molecular weight of 421.97 g/mol. Its IUPAC name is zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane).

Molecular Properties

Compound Namezinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)
PubChem CID87115211
Molecular FormulaC16H37O2PS2Zn
Molecular Weight421.97 g/mol
Exact Mass420.13
IUPAC Namezinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)
SMILESOP(O)(=S)S.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Zn+2]
InChIInChI=1S/2C8H17.H3O2PS2.Zn/c2*1-4-6-7-8(3)5-2;1-3(2,4)5;/h2*8H,3-7H2,1-2H3;(H3,1,2,4,5);/q2*-1;;+2
InChIKeyNXWHYJGLKAKMGI-UHFFFAOYSA-N
XLogP6.20
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;3-methanidylheptane;2-methanidylpropane
CID 159416043
zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174937719
carbamodithioic acid;3-methanidylheptane;zinc
CID 174796340
cobalt;3-methanidylheptane
CID 154097431
trizinc;tris(3-methanidylheptane);phosphate
CID 158042505
3-methanidylheptane;zinc;hydrobromide
CID 90200578
lanthanum(3+);bis(3-methanidylheptane);phosphate
CID 175484799
zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane
CID 174448716
3-methylheptane;sulfane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173302962
dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;octan-3-amine
CID 88665123
zinc;5-methanidylundecane;bromide
CID 161373159
bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174209331

Frequently Asked Questions

What is the IUPAC name of zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)?
The IUPAC name of zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane) (CID 87115211) is zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane).
What is the SMILES notation for zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)?
The canonical SMILES for zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane) is OP(O)(=S)S.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Zn+2].
What is the InChIKey of zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)?
The InChIKey is NXWHYJGLKAKMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17.H3O2PS2.Zn/c2*1-4-6-7-8(3)5-2;1-3(2,4)5;/h2*8H,3-7H2,1-2H3;(H3,1,2,4,5);/q2*-1;;+2.
What are the key properties of zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)?
zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane) has a molecular weight of 421.97 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane) is sourced from PubChem (CID 87115211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).