1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone

C15H21NOS — CID 2916137

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone
SMILESCC1CC(C)CN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C15H21NOS/c1-12-8-13(2)10-16(9-12)15(17)11-18-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyBTPQHFSGJSSXRW-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.28
Rot. Bonds3

About 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone

1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone (PubChem CID 2916137) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone
PubChem CID2916137
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone
SMILESCC1CC(C)CN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C15H21NOS/c1-12-8-13(2)10-16(9-12)15(17)11-18-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyBTPQHFSGJSSXRW-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
1-[2-(4-Methylphenyl)sulfanylacetyl]piperidine-4-carboxamide
CID 886822
2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
1-[2-(Benzenesulfonyl)ethyl]-3-methylpiperidine
CID 2818768
2-[(4-Methylphenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 875861
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
3-(Phenylthio)-1-(1-pyrrolidinyl)-1-propanone
CID 3316051
(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789324
(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789366
5-Methyl-1-(2-phenylsulfanylethyl)azepan-2-one
CID 24789469
5-Tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one
CID 24793609
N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-phenylsulfanyl-acetamide
CID 44337565

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone (CID 2916137) is 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone is CC1CC(C)CN(C(=O)CSc2ccccc2)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone?
The InChIKey is BTPQHFSGJSSXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-12-8-13(2)10-16(9-12)15(17)11-18-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone?
1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone has a molecular weight of 263.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 2916137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).