1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one

C12H17NO2S — CID 112584006

IUPAC1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(SCC(C)CO)cn1
InChIInChI=1S/C12H17NO2S/c1-3-12(15)11-5-4-10(6-13-11)16-8-9(2)7-14/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeyWFIATBUBVHTPNN-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.39
Rot. Bonds6

About 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one

1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one (PubChem CID 112584006) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one
PubChem CID112584006
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(SCC(C)CO)cn1
InChIInChI=1S/C12H17NO2S/c1-3-12(15)11-5-4-10(6-13-11)16-8-9(2)7-14/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeyWFIATBUBVHTPNN-UHFFFAOYSA-N
XLogP2.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid
CID 115491251
5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
CID 107747326
1-(5-propylsulfanyl-2-pyridinyl)propan-1-one
CID 112583931
1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
CID 68711933
1-[5-[2-(diethylamino)ethylsulfanyl]-2-pyridinyl]propan-1-one
CID 112584005
1-(5-phenylsulfanyl-2-pyridinyl)propan-1-one
CID 112583933
1-[5-(2-fluorophenyl)sulfanyl-2-pyridinyl]propan-1-one
CID 112583940
5-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 115491202
N-[4-[(6-propanoyl-3-pyridinyl)sulfanyl]phenyl]acetamide
CID 115939141
[5-(2-methylbutylsulfanyl)-2-pyridinyl]methanamine
CID 107752068
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 112583937
CID 89241370
CID 89241370

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one (CID 112584006) is 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one is CCC(=O)c1ccc(SCC(C)CO)cn1.
What is the InChIKey of 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one?
The InChIKey is WFIATBUBVHTPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-12(15)11-5-4-10(6-13-11)16-8-9(2)7-14/h4-6,9,14H,3,7-8H2,1-2H3.
What are the key properties of 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one?
1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one has a molecular weight of 239.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one is sourced from PubChem (CID 112584006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).