1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone

C13H23NOS — CID 107021616

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
SMILESCC1CCCC(C)N1C(=O)CC1(CS)CC1
InChIInChI=1S/C13H23NOS/c1-10-4-3-5-11(2)14(10)12(15)8-13(9-16)6-7-13/h10-11,16H,3-9H2,1-2H3
InChIKeyQWVGSSZKKASKAV-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.88
Rot. Bonds3

About 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone (PubChem CID 107021616) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
PubChem CID107021616
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
SMILESCC1CCCC(C)N1C(=O)CC1(CS)CC1
InChIInChI=1S/C13H23NOS/c1-10-4-3-5-11(2)14(10)12(15)8-13(9-16)6-7-13/h10-11,16H,3-9H2,1-2H3
InChIKeyQWVGSSZKKASKAV-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.88
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-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 103715004
[1-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]cyclopropyl]methanethiol
CID 104969264
2-(azetidin-3-yl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 103810444
1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107034811
2-[4-(aminomethyl)cyclohexyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104968929
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one
CID 93314949
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 58689259
(2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
CID 762557
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107028807
(2R)-2-[[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 124835751
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 40599711
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone
CID 97051854

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone (CID 107021616) is 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone is CC1CCCC(C)N1C(=O)CC1(CS)CC1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The InChIKey is QWVGSSZKKASKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-10-4-3-5-11(2)14(10)12(15)8-13(9-16)6-7-13/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone has a molecular weight of 241.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone is sourced from PubChem (CID 107021616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).