2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate

C19H23NO4S — CID 67907220

IUPAC2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate
SMILESCC(C)COC(=O)c1ccccc1OCC(O)CSc1ccccn1
InChIInChI=1S/C19H23NO4S/c1-14(2)11-24-19(22)16-7-3-4-8-17(16)23-12-15(21)13-25-18-9-5-6-10-20-18/h3-10,14-15,21H,11-13H2,1-2H3
InChIKeyWMUFJTCHLYHWOV-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.43
Rot. Bonds9

About 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate

2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate (PubChem CID 67907220) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate
PubChem CID67907220
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate
SMILESCC(C)COC(=O)c1ccccc1OCC(O)CSc1ccccn1
InChIInChI=1S/C19H23NO4S/c1-14(2)11-24-19(22)16-7-3-4-8-17(16)23-12-15(21)13-25-18-9-5-6-10-20-18/h3-10,14-15,21H,11-13H2,1-2H3
InChIKeyWMUFJTCHLYHWOV-UHFFFAOYSA-N
XLogP3.43
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
CID 45283796
1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842276
(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108825
1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
CID 42108830
1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859408
1-(2-prop-2-enylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859409
(2R)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108844
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
(2S)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108845
2-methylpropyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186357
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate?
The IUPAC name of 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate (CID 67907220) is 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate.
What is the SMILES notation for 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate?
The canonical SMILES for 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate is CC(C)COC(=O)c1ccccc1OCC(O)CSc1ccccn1.
What is the InChIKey of 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate?
The InChIKey is WMUFJTCHLYHWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14(2)11-24-19(22)16-7-3-4-8-17(16)23-12-15(21)13-25-18-9-5-6-10-20-18/h3-10,14-15,21H,11-13H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate?
2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate has a molecular weight of 361.46 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate is sourced from PubChem (CID 67907220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).