5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid

C17H22O4S — CID 164574073

IUPAC5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)O[C@@H]1CCC[C@H]1SCc1ccccc1
InChIInChI=1S/C17H22O4S/c18-16(19)10-5-11-17(20)21-14-8-4-9-15(14)22-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,18,19)/t14-,15-/m1/s1
InChIKeyDXZLORNKJJXEMC-HUUCEWRRSA-N
MW322.43 g/mol
LogP3.64
Rot. Bonds8

About 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid

5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid (PubChem CID 164574073) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid
PubChem CID164574073
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)O[C@@H]1CCC[C@H]1SCc1ccccc1
InChIInChI=1S/C17H22O4S/c18-16(19)10-5-11-17(20)21-14-8-4-9-15(14)22-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,18,19)/t14-,15-/m1/s1
InChIKeyDXZLORNKJJXEMC-HUUCEWRRSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzylsulfanylbutanoic acid
CID 22388924
2-benzylsulfanylcyclopentane-1-carboxylic acid
CID 56618093
trans-(1R,2R)-2-benzylsulfanylcyclopentan-1-ol
CID 14194460
[(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate
CID 1240784
[2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride
CID 146051319
cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
CID 11651860
[(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate
CID 7241464
2-benzylsulfanylcyclobutane-1-carboxylic acid
CID 80997003
cyclododecyl 4-phenylbutanoate
CID 23159480
2-benzylsulfanylcyclohexane-1-carbonitrile
CID 43292997
4-oxo-4-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentyl]oxybutanoic acid
CID 11426718
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-4-oxobutanoic acid
CID 151449633

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid?
The IUPAC name of 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid (CID 164574073) is 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid is O=C(O)CCCC(=O)O[C@@H]1CCC[C@H]1SCc1ccccc1.
What is the InChIKey of 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid?
The InChIKey is DXZLORNKJJXEMC-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22O4S/c18-16(19)10-5-11-17(20)21-14-8-4-9-15(14)22-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,18,19)/t14-,15-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid?
5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid has a molecular weight of 322.43 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-benzylsulfanylcyclopentyl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 164574073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).