propanoic acid, 3-(butylthio)-, ammonium salt

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Basic information

CAS: 126740-29-2
Standard SMILES: CCCCSCCC(=O)[O-].[NH4+]
InChIKey: QCEFAHIIKKNUEG-UHFFFAOYSA-N
Molecular formula: C7H17NO2S
Average molar mass: 179.28 g/mol
Monoisotopic mass: 179.09799996

Names & identifiers

Preferred name: propanoic acid, 3-(butylthio)-, ammonium salt
IUPAC: azanium 3-butylsulfanylpropanoate

Names & synonyms

Propanoic acid, 3-(butylthio)-, ammonium salt3-(Butylthio)propanoic acid ammonium salt126740-29-2DTXSID40155280RefChem:374819DTXCID5077771AMMONIUM 3-(BUTYLSULFANYL)PROPANOATE

Database identifiers

CAS: 126740-29-2
PubChem CID: 3079922
DTXSID: DTXSID40155280

Properties

Computed structural properties

Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 88.1

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Compound notes

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