1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone

C13H19NO2S — CID 106248210

IUPAC1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone
SMILESCSCC(C)(O)CNc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H19NO2S/c1-10(15)11-4-6-12(7-5-11)14-8-13(2,16)9-17-3/h4-7,14,16H,8-9H2,1-3H3
InChIKeyJJPKTIBPGUNZDL-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.42
Rot. Bonds6

About 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone

1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone (PubChem CID 106248210) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone
PubChem CID106248210
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone
SMILESCSCC(C)(O)CNc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H19NO2S/c1-10(15)11-4-6-12(7-5-11)14-8-13(2,16)9-17-3/h4-7,14,16H,8-9H2,1-3H3
InChIKeyJJPKTIBPGUNZDL-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-methylsulfanyl-3-(pyridin-4-ylamino)propan-2-ol
CID 103820180
1-[4-(2,2,2-trifluoroethylamino)phenyl]ethanone
CID 24826943
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfanylbenzamide
CID 113239555
1-[4-(prop-2-enylamino)phenyl]ethanone
CID 21163521
(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
CID 96528599
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-N-methylbenzamide
CID 103835608
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]benzamide
CID 95977014
1-[4-(propylamino)phenyl]ethanone
CID 7304598
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678
N-(4-fluorophenyl)-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]acetamide
CID 106246982
1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95981164
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-N'-phenyloxamide
CID 90523165

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone (CID 106248210) is 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone is CSCC(C)(O)CNc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone?
The InChIKey is JJPKTIBPGUNZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(15)11-4-6-12(7-5-11)14-8-13(2,16)9-17-3/h4-7,14,16H,8-9H2,1-3H3.
What are the key properties of 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone?
1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone has a molecular weight of 253.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone is sourced from PubChem (CID 106248210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).