THIOSPASMIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1X8AK2Z46B

Structure

InChI Key NRZPIZQZOQMVFZ-UHFFFAOYSA-N
Smiles [I-].C[S+](C)CCOC(=O)C(C1CCCCC1)c2ccccc2
InChI
InChI=1S/C18H27O2S/c1-21(2)14-13-20-18(19)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H27O2S1
Molecular Weight 307.17
AlogP 3.77
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 3569-59-3
NORMAN SUSDAT
FDA SRS 1X8AK2Z46B
CONTENTS