3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate

C10H19NO4S — CID 23319428

IUPAC3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCS
InChIInChI=1S/C10H19NO4S/c1-11(2,3)7-8(6-9(12)13)15-10(14)4-5-16/h8H,4-7H2,1-3H3,(H-,12,13,16)
InChIKeyZVFOVAGBQFTTIA-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.94
Rot. Bonds7

About 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 23319428) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID23319428
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCS
InChIInChI=1S/C10H19NO4S/c1-11(2,3)7-8(6-9(12)13)15-10(14)4-5-16/h8H,4-7H2,1-3H3,(H-,12,13,16)
InChIKeyZVFOVAGBQFTTIA-UHFFFAOYSA-N
XLogP-0.94
TPSA66.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.94
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;hydrochloride
CID 173343743
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
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
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962568
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156962591
(3R)-3-(3,3,3-trideuteriopropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002987

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 23319428) is 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCS.
What is the InChIKey of 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is ZVFOVAGBQFTTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-11(2,3)7-8(6-9(12)13)15-10(14)4-5-16/h8H,4-7H2,1-3H3,(H-,12,13,16).
What are the key properties of 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 249.33 g/mol, XLogP of -0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 23319428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).