3-(2-Butylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

HCID 305705

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Basic information

CAS: 6917-45-9
Standard SMILES: CCCCSCCOC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: XBNKGOUYKZYJBP-UHFFFAOYSA-N
Molecular formula: C14H22O5S
Average molar mass: 302.39 g/mol
Monoisotopic mass: 302.11879497

Names & identifiers

Preferred name: 3-(2-Butylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
IUPAC: 3-(2-butylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Names & synonyms

6917-45-9NSC2027493-(2-butylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acidDTXSID60308231NSC-2027493-{[2-(BUTYLSULFANYL)ETHOXY]CARBONYL}-7-OXABICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID

Database identifiers

CAS: 6917-45-9
PubChem CID: 305705
DTXSID: DTXSID60308231

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 98.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 20
Formal charge: 0
Complexity: 359

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