1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone

C9H17NOS — CID 42910082

IUPAC1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(C)C1
InChIInChI=1S/C9H17NOS/c1-8-4-3-5-10(6-8)9(11)7-12-2/h8H,3-7H2,1-2H3
InChIKeyPLIUPJLLBPBTLL-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.61
Rot. Bonds2

About 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone

1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone (PubChem CID 42910082) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
PubChem CID42910082
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(C)C1
InChIInChI=1S/C9H17NOS/c1-8-4-3-5-10(6-8)9(11)7-12-2/h8H,3-7H2,1-2H3
InChIKeyPLIUPJLLBPBTLL-UHFFFAOYSA-N
XLogP1.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone
CID 80660566
1-(3-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 87011135
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
2-(dimethylamino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 131045839
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 114680336
2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1-(3-methylpiperidin-1-yl)ethanone
CID 71911978
2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 134066589
3-methylpiperidine-1-carboxylic acid
CID 22047728
2-(cyclopropylamino)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 93300981
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone (CID 42910082) is 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone is CSCC(=O)N1CCCC(C)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
The InChIKey is PLIUPJLLBPBTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-8-4-3-5-10(6-8)9(11)7-12-2/h8H,3-7H2,1-2H3.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone has a molecular weight of 187.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 42910082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).