zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane

C12H29O2PS2Zn — CID 174448716

IUPACzinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane
SMILESOP(O)(=S)S.[CH2-]CCC.[CH2-]CCCCC(C)C.[Zn+2]
InChIInChI=1S/C8H17.C4H9.H3O2PS2.Zn/c1-4-5-6-7-8(2)3;1-3-4-2;1-3(2,4)5;/h8H,1,4-7H2,2-3H3;1,3-4H2,2H3;(H3,1,2,4,5);/q2*-1;;+2
InChIKeyGVORUVYRJYVXHF-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.78
Rot. Bonds5

About zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane

zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane (PubChem CID 174448716) has the molecular formula C12H29O2PS2Zn and a molecular weight of 365.86 g/mol. Its IUPAC name is zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane.

Molecular Properties

Compound Namezinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane
PubChem CID174448716
Molecular FormulaC12H29O2PS2Zn
Molecular Weight365.86 g/mol
Exact Mass364.06
IUPAC Namezinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane
SMILESOP(O)(=S)S.[CH2-]CCC.[CH2-]CCCCC(C)C.[Zn+2]
InChIInChI=1S/C8H17.C4H9.H3O2PS2.Zn/c1-4-5-6-7-8(2)3;1-3-4-2;1-3(2,4)5;/h8H,1,4-7H2,2-3H3;1,3-4H2,2H3;(H3,1,2,4,5);/q2*-1;;+2
InChIKeyGVORUVYRJYVXHF-UHFFFAOYSA-N
XLogP4.78
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

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Related Compounds

magnesium;2-methylheptane;propane
CID 140617225
cobalt;2-methylheptane
CID 170567086
zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)
CID 87115211
tris(2-methylheptadecane);titanium(3+)
CID 23174974
zinc;bis(dodecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174490213
2-methylnonane;titanium;hydrate
CID 174186153
2-methyloctane;titanium(4+);trihydroxide
CID 174186181
magnesium;butane;2-methylheptane
CID 154098905
tetrakis(2-methylhexane);titanium(4+)
CID 164789244
bis(dodecane);molybdenum(2+);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 175245259
octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 174708790
dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;octan-3-amine
CID 88665123

Frequently Asked Questions

What is the IUPAC name of zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane?
The IUPAC name of zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane (CID 174448716) is zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane.
What is the SMILES notation for zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane?
The canonical SMILES for zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane is OP(O)(=S)S.[CH2-]CCC.[CH2-]CCCCC(C)C.[Zn+2].
What is the InChIKey of zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane?
The InChIKey is GVORUVYRJYVXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17.C4H9.H3O2PS2.Zn/c1-4-5-6-7-8(2)3;1-3-4-2;1-3(2,4)5;/h8H,1,4-7H2,2-3H3;1,3-4H2,2H3;(H3,1,2,4,5);/q2*-1;;+2.
What are the key properties of zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane?
zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane has a molecular weight of 365.86 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane is sourced from PubChem (CID 174448716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).