3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one

C13H21NOS — CID 134204592

IUPAC3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one
SMILESCSC(C)(C)C1CCCN(C2=CC(=O)C2)C1
InChIInChI=1S/C13H21NOS/c1-13(2,16-3)10-5-4-6-14(9-10)11-7-12(15)8-11/h7,10H,4-6,8-9H2,1-3H3
InChIKeyNSKOPAVXPMYROS-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.70
Rot. Bonds3

About 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one

3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one (PubChem CID 134204592) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one
PubChem CID134204592
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one
SMILESCSC(C)(C)C1CCCN(C2=CC(=O)C2)C1
InChIInChI=1S/C13H21NOS/c1-13(2,16-3)10-5-4-6-14(9-10)11-7-12(15)8-11/h7,10H,4-6,8-9H2,1-3H3
InChIKeyNSKOPAVXPMYROS-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-piperidin-1-ylcyclobut-2-en-1-one
CID 58237412
3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclobut-2-en-1-one
CID 25057268
3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one
CID 130758468
2-methyl-2-[1-(5-methylpyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 83197656
2-methyl-2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid
CID 136972363
2-methyl-2-(1-pyrimidin-4-ylpiperidin-3-yl)propanoic acid
CID 83197349
2-[1-(4-cyano-6-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 114765581
4-(3-tert-butylpiperidin-1-yl)pyrimidine
CID 58394793
4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane
CID 159387138
(8aS)-7-pyrrolidin-1-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 58681493
methyl 2-[1-(5-bromo-2-pyridinyl)piperidin-3-yl]-2-methylpropanoate
CID 133444478
N,N-dimethyl-2-[1-(2H-pyridin-2-id-5-yl)piperidin-3-yl]propan-2-amine;vanadium
CID 165400261

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one?
The IUPAC name of 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one (CID 134204592) is 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one.
What is the SMILES notation for 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one?
The canonical SMILES for 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one is CSC(C)(C)C1CCCN(C2=CC(=O)C2)C1.
What is the InChIKey of 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one?
The InChIKey is NSKOPAVXPMYROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,16-3)10-5-4-6-14(9-10)11-7-12(15)8-11/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one?
3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one has a molecular weight of 239.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylsulfanylpropan-2-yl)piperidin-1-yl]cyclobut-2-en-1-one is sourced from PubChem (CID 134204592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).