3-methyl-1-sulfinatooxybutane;nickel

C5H11NiO3S- — CID 174369100

IUPAC3-methyl-1-sulfinatooxybutane;nickel
SMILESCC(C)CCO[S-](=O)=O.[Ni]
InChIInChI=1S/C5H11O3S.Ni/c1-5(2)3-4-8-9(6)7;/h5H,3-4H2,1-2H3;/q-1;
InChIKeyREXIJGXPMFXYHX-UHFFFAOYSA-N
MW209.90 g/mol
LogP1.27
Rot. Bonds4

About 3-methyl-1-sulfinatooxybutane;nickel

3-methyl-1-sulfinatooxybutane;nickel (PubChem CID 174369100) has the molecular formula C5H11NiO3S- and a molecular weight of 209.90 g/mol. Its IUPAC name is 3-methyl-1-sulfinatooxybutane;nickel.

Molecular Properties

Compound Name3-methyl-1-sulfinatooxybutane;nickel
PubChem CID174369100
Molecular FormulaC5H11NiO3S-
Molecular Weight209.90 g/mol
Exact Mass208.98
IUPAC Name3-methyl-1-sulfinatooxybutane;nickel
SMILESCC(C)CCO[S-](=O)=O.[Ni]
InChIInChI=1S/C5H11O3S.Ni/c1-5(2)3-4-8-9(6)7;/h5H,3-4H2,1-2H3;/q-1;
InChIKeyREXIJGXPMFXYHX-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.90
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
3-methylbutyl 2,3,4-trimethylpentanoate
CID 118374858
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methylbutyl acetate;oxophosphanium
CID 159706016
CID 148792664
CID 148792664
3-methylbutyl hypobromite
CID 141146646
3-methylbutoxygallane
CID 174485666
ethane;1-methoxy-3-methylbutane
CID 144580604
3-methylbutoxysilane
CID 123427672
3-[2-(3-methylbutoxy)ethoxy]propanal
CID 122463238
chloro 3-methylbutyl carbonate
CID 22341746

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-sulfinatooxybutane;nickel?
The IUPAC name of 3-methyl-1-sulfinatooxybutane;nickel (CID 174369100) is 3-methyl-1-sulfinatooxybutane;nickel.
What is the SMILES notation for 3-methyl-1-sulfinatooxybutane;nickel?
The canonical SMILES for 3-methyl-1-sulfinatooxybutane;nickel is CC(C)CCO[S-](=O)=O.[Ni].
What is the InChIKey of 3-methyl-1-sulfinatooxybutane;nickel?
The InChIKey is REXIJGXPMFXYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O3S.Ni/c1-5(2)3-4-8-9(6)7;/h5H,3-4H2,1-2H3;/q-1;.
What are the key properties of 3-methyl-1-sulfinatooxybutane;nickel?
3-methyl-1-sulfinatooxybutane;nickel has a molecular weight of 209.90 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-sulfinatooxybutane;nickel is sourced from PubChem (CID 174369100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).