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Chemical structure of [1-(4-Methoxy-benzylsulfanyl)-cyclohexyl]-acetic acid

GA20349

[1-(4-Methoxy-benzylsulfanyl)-cyclohexyl]-acetic acid

Also known as 2-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]acetic acid

S-protected β-mercapto-β,β-cyclopentamethylene-propionic acid derivative for the preparation of oxytocin and vasopressin antagonists· The Mob sulfhydryl protecting group is more acid-labile than the Mbzl group (Q-1945)

ChemicalCAS87242-92-0MW294.42FormulaC16H22O3S
CAS number
87242-92-0
Molecular weight
294.42
Formula
C16H22O3S
Solubility
Soluble in DMSO
InChIKey
BGXNGARHYXNGPK-UHFFFAOYSA-N
Catalogue number
GA20349
Brand
GLPBIO
Computed properties PubChem CID 7016398 · XLogP 3.5 · TPSA 71.8 Ų · H-bond donors 1
XLogP
3.5
TPSA
71.8 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
6
Heavy atoms
20

SMILES COC1=CC=C(C=C1)CSC2(CCCCC2)CC(=O)O

Computed descriptors from PubChem (CID 7016398), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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