1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone

C16H17NO3S — CID 42108830

IUPAC1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)CSc2ccccn2)cc1
InChIInChI=1S/C16H17NO3S/c1-12(18)13-5-7-15(8-6-13)20-10-14(19)11-21-16-4-2-3-9-17-16/h2-9,14,19H,10-11H2,1H3/t14-/m1/s1
InChIKeyNKJUHJLRKSNMAM-CQSZACIVSA-N
MW303.38 g/mol
LogP2.82
Rot. Bonds7

About 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone

1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone (PubChem CID 42108830) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
PubChem CID42108830
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)CSc2ccccn2)cc1
InChIInChI=1S/C16H17NO3S/c1-12(18)13-5-7-15(8-6-13)20-10-14(19)11-21-16-4-2-3-9-17-16/h2-9,14,19H,10-11H2,1H3/t14-/m1/s1
InChIKeyNKJUHJLRKSNMAM-CQSZACIVSA-N
XLogP2.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
1-(3-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842271
(2S)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108845
(2R)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108844
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-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone
CID 51223254
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate
CID 67907220
1-[(5-methyl-2-pyridinyl)sulfanyl]-3-phenoxypropan-2-ol
CID 110897911
1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
CID 45283796

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone (CID 42108830) is 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@@H](O)CSc2ccccn2)cc1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone?
The InChIKey is NKJUHJLRKSNMAM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12(18)13-5-7-15(8-6-13)20-10-14(19)11-21-16-4-2-3-9-17-16/h2-9,14,19H,10-11H2,1H3/t14-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone?
1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone has a molecular weight of 303.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone is sourced from PubChem (CID 42108830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).