2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone

C12H23NOS — CID 146333641

IUPAC2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
SMILESCC(C)CCSCC(=O)N1CCCCC1
InChIInChI=1S/C12H23NOS/c1-11(2)6-9-15-10-12(14)13-7-4-3-5-8-13/h11H,3-10H2,1-2H3
InChIKeyIVQCBVMKCXWKTG-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.78
Rot. Bonds5

About 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone

2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone (PubChem CID 146333641) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
PubChem CID146333641
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
SMILESCC(C)CCSCC(=O)N1CCCCC1
InChIInChI=1S/C12H23NOS/c1-11(2)6-9-15-10-12(14)13-7-4-3-5-8-13/h11H,3-10H2,1-2H3
InChIKeyIVQCBVMKCXWKTG-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
CID 66234627
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 111694911
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
CID 119397784
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119647236
1-(azepan-1-yl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66114073
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 99808110
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 120806521
15-methyl-1-piperidin-1-ylhexadecan-1-one
CID 57076776

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone (CID 146333641) is 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone is CC(C)CCSCC(=O)N1CCCCC1.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone?
The InChIKey is IVQCBVMKCXWKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-11(2)6-9-15-10-12(14)13-7-4-3-5-8-13/h11H,3-10H2,1-2H3.
What are the key properties of 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone?
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone has a molecular weight of 229.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 146333641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).