1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone

C15H21NOS — CID 84755036

IUPAC1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSC2CCCNC2)cc1C
InChIInChI=1S/C15H21NOS/c1-11-5-6-13(8-12(11)2)15(17)10-18-14-4-3-7-16-9-14/h5-6,8,14,16H,3-4,7,9-10H2,1-2H3
InChIKeySIDQKUQVYHWXOL-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.97
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone

1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone (PubChem CID 84755036) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone
PubChem CID84755036
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSC2CCCNC2)cc1C
InChIInChI=1S/C15H21NOS/c1-11-5-6-13(8-12(11)2)15(17)10-18-14-4-3-7-16-9-14/h5-6,8,14,16H,3-4,7,9-10H2,1-2H3
InChIKeySIDQKUQVYHWXOL-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997185
1-(3,4-dimethylphenyl)-2-piperidin-3-yloxyethanone
CID 84755326
1-(3,4-dimethylphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752409
ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate
CID 84754988
2-piperidin-3-ylsulfanyl-N-propylacetamide
CID 84755018
2-(3,4-dimethylphenyl)-N-[(3S)-piperidin-3-yl]acetamide
CID 94471135
N-phenyl-2-piperidin-3-ylsulfanylacetamide
CID 84754956
1-(4-methylphenyl)-2-piperidin-3-ylethanone
CID 84683077
1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 93026208
2-cyclopentylsulfanyl-1-(2,4-dimethylphenyl)ethanone
CID 60643768
4-fluoro-3-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 95031837
N-benzyl-2-piperidin-3-ylsulfanylacetamide
CID 84754963

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone (CID 84755036) is 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone is Cc1ccc(C(=O)CSC2CCCNC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone?
The InChIKey is SIDQKUQVYHWXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11-5-6-13(8-12(11)2)15(17)10-18-14-4-3-7-16-9-14/h5-6,8,14,16H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone?
1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone has a molecular weight of 263.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone is sourced from PubChem (CID 84755036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).