1-piperidin-1-yl-2-sulfanylbutan-1-one

C9H17NOS — CID 131177063

IUPAC1-piperidin-1-yl-2-sulfanylbutan-1-one
SMILESCCC(S)C(=O)N1CCCCC1
InChIInChI=1S/C9H17NOS/c1-2-8(12)9(11)10-6-4-3-5-7-10/h8,12H,2-7H2,1H3
InChIKeyWCCUGMAHGXFRRG-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.71
Rot. Bonds2

About 1-piperidin-1-yl-2-sulfanylbutan-1-one

1-piperidin-1-yl-2-sulfanylbutan-1-one (PubChem CID 131177063) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-piperidin-1-yl-2-sulfanylbutan-1-one
PubChem CID131177063
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name1-piperidin-1-yl-2-sulfanylbutan-1-one
SMILESCCC(S)C(=O)N1CCCCC1
InChIInChI=1S/C9H17NOS/c1-2-8(12)9(11)10-6-4-3-5-7-10/h8,12H,2-7H2,1H3
InChIKeyWCCUGMAHGXFRRG-UHFFFAOYSA-N
XLogP1.71
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylpiperidin-1-yl)-2-sulfanylbutan-1-one
CID 126990175
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
2-(pentan-3-ylamino)-1-piperidin-1-ylpropan-1-one
CID 43083625
(2S,3R)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 10845219
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 110280633
(2R,3S)-2-fluoro-3-hydroxy-1-pyrrolidin-1-ylpentan-1-one
CID 45080858
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-ethyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 113003024

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-sulfanylbutan-1-one?
The IUPAC name of 1-piperidin-1-yl-2-sulfanylbutan-1-one (CID 131177063) is 1-piperidin-1-yl-2-sulfanylbutan-1-one.
What is the SMILES notation for 1-piperidin-1-yl-2-sulfanylbutan-1-one?
The canonical SMILES for 1-piperidin-1-yl-2-sulfanylbutan-1-one is CCC(S)C(=O)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-2-sulfanylbutan-1-one?
The InChIKey is WCCUGMAHGXFRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-2-8(12)9(11)10-6-4-3-5-7-10/h8,12H,2-7H2,1H3.
What are the key properties of 1-piperidin-1-yl-2-sulfanylbutan-1-one?
1-piperidin-1-yl-2-sulfanylbutan-1-one has a molecular weight of 187.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-sulfanylbutan-1-one is sourced from PubChem (CID 131177063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).