3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate

C9H17NO4S — CID 23319425

IUPAC3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CS
InChIInChI=1S/C9H17NO4S/c1-10(2,3)5-7(4-8(11)12)14-9(13)6-15/h7H,4-6H2,1-3H3,(H-,11,12,15)
InChIKeyFLUQNZFZFHCOHH-UHFFFAOYSA-N
MW235.30 g/mol
LogP-1.33
Rot. Bonds6

About 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate

3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 23319425) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID23319425
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CS
InChIInChI=1S/C9H17NO4S/c1-10(2,3)5-7(4-8(11)12)14-9(13)6-15/h7H,4-6H2,1-3H3,(H-,11,12,15)
InChIKeyFLUQNZFZFHCOHH-UHFFFAOYSA-N
XLogP-1.33
TPSA66.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 23319428
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173343743
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
(3R)-3-(3,3,3-trideuteriopropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002987
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
(3R)-3-(2,2,2-trichloroacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 87778110
3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962568
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 53340052

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate (CID 23319425) is 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CS.
What is the InChIKey of 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is FLUQNZFZFHCOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-10(2,3)5-7(4-8(11)12)14-9(13)6-15/h7H,4-6H2,1-3H3,(H-,11,12,15).
What are the key properties of 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate?
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 235.30 g/mol, XLogP of -1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 23319425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).