1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C17H22O5S — CID 158177595

IUPAC1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(Sc1ccccc1)C(O)C1(C(=O)O)CC1(C)C
InChIInChI=1S/C17H22O5S/c1-4-22-14(19)12(23-11-8-6-5-7-9-11)13(18)17(15(20)21)10-16(17,2)3/h5-9,12-13,18H,4,10H2,1-3H3,(H,20,21)
InChIKeyFYENNUDBZZYTDU-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.57
Rot. Bonds7

About 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 158177595) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID158177595
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(Sc1ccccc1)C(O)C1(C(=O)O)CC1(C)C
InChIInChI=1S/C17H22O5S/c1-4-22-14(19)12(23-11-8-6-5-7-9-11)13(18)17(15(20)21)10-16(17,2)3/h5-9,12-13,18H,4,10H2,1-3H3,(H,20,21)
InChIKeyFYENNUDBZZYTDU-UHFFFAOYSA-N
XLogP2.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
CID 15680353
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
methyl 2-[(2R,3R,4S)-2-hexyl-3-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10384184
methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate
CID 10543009
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate
CID 10569036
2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
CID 10570802
Ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate
CID 10936184
methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate
CID 15680344
methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate
CID 15680346

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 158177595) is 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)C(Sc1ccccc1)C(O)C1(C(=O)O)CC1(C)C.
What is the InChIKey of 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FYENNUDBZZYTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-4-22-14(19)12(23-11-8-6-5-7-9-11)13(18)17(15(20)21)10-16(17,2)3/h5-9,12-13,18H,4,10H2,1-3H3,(H,20,21).
What are the key properties of 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158177595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).