1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)

C20H44OS2Zr — CID 160978503

IUPAC1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)
SMILESC.CCC(C)CSC(C)(C)C.CCC(C)[C-]=O.[CH2-]SC(C)(C)C.[Zr+2]
InChIInChI=1S/C9H20S.C5H9O.C5H11S.CH4.Zr/c1-6-8(2)7-10-9(3,4)5;1-3-5(2)4-6;1-5(2,3)6-4;;/h8H,6-7H2,1-5H3;5H,3H2,1-2H3;4H2,1-3H3;1H4;/q;2*-1;;+2
InChIKeyMFJAPDJSQYEHLO-UHFFFAOYSA-N
MW455.93 g/mol
LogP7.65
Rot. Bonds5

About 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)

1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+) (PubChem CID 160978503) has the molecular formula C20H44OS2Zr and a molecular weight of 455.93 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+).

Molecular Properties

Compound Name1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)
PubChem CID160978503
Molecular FormulaC20H44OS2Zr
Molecular Weight455.93 g/mol
Exact Mass454.19
IUPAC Name1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)
SMILESC.CCC(C)CSC(C)(C)C.CCC(C)[C-]=O.[CH2-]SC(C)(C)C.[Zr+2]
InChIInChI=1S/C9H20S.C5H9O.C5H11S.CH4.Zr/c1-6-8(2)7-10-9(3,4)5;1-3-5(2)4-6;1-5(2,3)6-4;;/h8H,6-7H2,1-5H3;5H,3H2,1-2H3;4H2,1-3H3;1H4;/q;2*-1;;+2
InChIKeyMFJAPDJSQYEHLO-UHFFFAOYSA-N
XLogP7.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.93
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 58435599
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CID 159659116
5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane
CID 123486211
methane;3-methylpentane
CID 157218592
methane;3-methylpentane
CID 153359275
3-ethyl-3,5-dimethylheptane;methane
CID 167702557
1-tert-butylsulfanyl-3-methylbutan-2-ol
CID 65133365
2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol
CID 107766506
1-bromo-2-(bromomethyl)-2,4-dimethylhexane
CID 79453025
S-[(2R)-2-methylbutyl]thiohydroxylamine
CID 166670432
azane;2,2,4-trimethylhexane
CID 87634842

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)?
The IUPAC name of 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+) (CID 160978503) is 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+).
What is the SMILES notation for 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)?
The canonical SMILES for 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+) is C.CCC(C)CSC(C)(C)C.CCC(C)[C-]=O.[CH2-]SC(C)(C)C.[Zr+2].
What is the InChIKey of 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)?
The InChIKey is MFJAPDJSQYEHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S.C5H9O.C5H11S.CH4.Zr/c1-6-8(2)7-10-9(3,4)5;1-3-5(2)4-6;1-5(2,3)6-4;;/h8H,6-7H2,1-5H3;5H,3H2,1-2H3;4H2,1-3H3;1H4;/q;2*-1;;+2.
What are the key properties of 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)?
1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+) has a molecular weight of 455.93 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+) is sourced from PubChem (CID 160978503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).