[cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone

C12H21NOS — CID 163386133

IUPAC[cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone
SMILESC=S(CC1CCC1)C(=O)N1CCCCC1
InChIInChI=1S/C12H21NOS/c1-15(10-11-6-5-7-11)12(14)13-8-3-2-4-9-13/h11H,1-10H2
InChIKeyWXCVCOJGDOZAOJ-UHFFFAOYSA-N
MW227.37 g/mol
LogP3.09
Rot. Bonds2

About [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone

[cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone (PubChem CID 163386133) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone
PubChem CID163386133
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name[cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone
SMILESC=S(CC1CCC1)C(=O)N1CCCCC1
InChIInChI=1S/C12H21NOS/c1-15(10-11-6-5-7-11)12(14)13-8-3-2-4-9-13/h11H,1-10H2
InChIKeyWXCVCOJGDOZAOJ-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclopropylmethylsulfinyl(piperidin-1-yl)methanone
CID 163386132
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
2-cyclopropylethyl piperidine-1-carboxylate
CID 142778075
N-(cyclobutylmethyl)-N-ethylazepane-1-carboxamide
CID 107397929
azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
CID 163386138
N-[[3-[(pyrrolidine-1-carbonylamino)methyl]cyclohexyl]methyl]pyrrolidine-1-carboxamide
CID 43834019
(2S)-3-cyclohexyl-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 59948409
N-(cyclobutylmethyl)-N-methylpyrrolidine-1-carboxamide
CID 115621970
1-(azepan-1-yl)-2-(cyclopentylmethylamino)ethanone
CID 43371059
2-(cyclohexylmethylamino)-1-piperidin-1-ylethanone
CID 43216149
N-[(3-aminocyclohexyl)methyl]azepane-1-carboxamide
CID 106125214
1-(2-cyclobutylacetyl)piperidine-3-carbothioamide
CID 103163717

Frequently Asked Questions

What is the IUPAC name of [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone?
The IUPAC name of [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone (CID 163386133) is [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone?
The canonical SMILES for [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone is C=S(CC1CCC1)C(=O)N1CCCCC1.
What is the InChIKey of [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone?
The InChIKey is WXCVCOJGDOZAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-15(10-11-6-5-7-11)12(14)13-8-3-2-4-9-13/h11H,1-10H2.
What are the key properties of [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone?
[cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone has a molecular weight of 227.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 163386133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).