1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one

C12H23NOS — CID 107022382

IUPAC1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
SMILESCCC1CCCCN1C(=O)C(S)C(C)C
InChIInChI=1S/C12H23NOS/c1-4-10-7-5-6-8-13(10)12(14)11(15)9(2)3/h9-11,15H,4-8H2,1-3H3
InChIKeyCODPIDLHMJHAMR-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.73
Rot. Bonds3

About 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one

1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one (PubChem CID 107022382) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
PubChem CID107022382
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
SMILESCCC1CCCCN1C(=O)C(S)C(C)C
InChIInChI=1S/C12H23NOS/c1-4-10-7-5-6-8-13(10)12(14)11(15)9(2)3/h9-11,15H,4-8H2,1-3H3
InChIKeyCODPIDLHMJHAMR-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.73
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-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107034891
(2R)-2-amino-1-(2-ethylazepan-1-yl)-3-methylbutan-1-one
CID 104689769
(2R)-1-[(2R)-2-ethylpiperidin-1-yl]-2-methylpentan-1-one
CID 875586
(2R)-2-amino-1-(2-ethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 79012804
2-amino-1-(2-ethylazepan-1-yl)butan-1-one
CID 115734570
(2S)-2-amino-1-(2-ethylazepan-1-yl)-4-methylpentan-1-one
CID 103832803
1-(2-ethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119793413
2-(2-ethylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 104691118
3-(ethylamino)-1-(2-ethylazepan-1-yl)-2-methylpropan-1-one
CID 104689693
1-(3-methyl-2-sulfanylbutanoyl)piperidine-2-carboxamide
CID 107026089
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one (CID 107022382) is 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one is CCC1CCCCN1C(=O)C(S)C(C)C.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The InChIKey is CODPIDLHMJHAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-4-10-7-5-6-8-13(10)12(14)11(15)9(2)3/h9-11,15H,4-8H2,1-3H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one has a molecular weight of 229.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one is sourced from PubChem (CID 107022382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).