butanoate;trimethylsulfanium

C7H16O2S — CID 158016231

IUPACbutanoate;trimethylsulfanium
SMILESCCCC(=O)[O-].C[S+](C)C
InChIInChI=1S/C4H8O2.C3H9S/c1-2-3-4(5)6;1-4(2)3/h2-3H2,1H3,(H,5,6);1-3H3/q;+1/p-1
InChIKeyFFMQOYFFPVCBGH-UHFFFAOYSA-M
MW164.27 g/mol
LogP0.03
Rot. Bonds2

About butanoate;trimethylsulfanium

butanoate;trimethylsulfanium (PubChem CID 158016231) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is butanoate;trimethylsulfanium.

Molecular Properties

Compound Namebutanoate;trimethylsulfanium
PubChem CID158016231
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Namebutanoate;trimethylsulfanium
SMILESCCCC(=O)[O-].C[S+](C)C
InChIInChI=1S/C4H8O2.C3H9S/c1-2-3-4(5)6;1-4(2)3/h2-3H2,1H3,(H,5,6);1-3H3/q;+1/p-1
InChIKeyFFMQOYFFPVCBGH-UHFFFAOYSA-M
XLogP0.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanoate;ytterbium(2+)
CID 88777454
silver butanoate
CID 14944495
tetrapotassium;butanoate
CID 140982885
strontium butanoate
CID 19035288
butanoate;bis(rhodium(3+))
CID 173415846
butanoate;tin(4+)
CID 159447903
potassium butanoate
CID 23677461
magnesium butanoate
CID 6453218
disodium;butanoate;hydroxide
CID 173219323
butanoate;silicon(4+);titanium(4+)
CID 158800899
butanoate;titanium(2+);acetate
CID 87845450
butanoate;titanium(4+);acetate
CID 159866524

Frequently Asked Questions

What is the IUPAC name of butanoate;trimethylsulfanium?
The IUPAC name of butanoate;trimethylsulfanium (CID 158016231) is butanoate;trimethylsulfanium.
What is the SMILES notation for butanoate;trimethylsulfanium?
The canonical SMILES for butanoate;trimethylsulfanium is CCCC(=O)[O-].C[S+](C)C.
What is the InChIKey of butanoate;trimethylsulfanium?
The InChIKey is FFMQOYFFPVCBGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O2.C3H9S/c1-2-3-4(5)6;1-4(2)3/h2-3H2,1H3,(H,5,6);1-3H3/q;+1/p-1.
What are the key properties of butanoate;trimethylsulfanium?
butanoate;trimethylsulfanium has a molecular weight of 164.27 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;trimethylsulfanium is sourced from PubChem (CID 158016231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).