2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine

C10H19NO2S — CID 123213929

IUPAC2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
SMILESC=CCC1CC(S(C)(=O)=O)CNC1C
InChIInChI=1S/C10H19NO2S/c1-4-5-9-6-10(14(3,12)13)7-11-8(9)2/h4,8-11H,1,5-7H2,2-3H3
InChIKeyPCKQUVLDWWPUSC-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.97
Rot. Bonds3

About 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine

2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine (PubChem CID 123213929) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
PubChem CID123213929
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
SMILESC=CCC1CC(S(C)(=O)=O)CNC1C
InChIInChI=1S/C10H19NO2S/c1-4-5-9-6-10(14(3,12)13)7-11-8(9)2/h4,8-11H,1,5-7H2,2-3H3
InChIKeyPCKQUVLDWWPUSC-UHFFFAOYSA-N
XLogP0.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 121516694
5-Methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline
CID 71131093
3-(4-Ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate
CID 140507757
N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine
CID 163871506
4-[(Z)-3,4-dimethylpent-1-enyl]sulfinylpiperidine;ethane
CID 172295551
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782154
(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782156
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943
N-(cyclohex-3-en-1-ylmethyl)-1-ethylsulfonylpiperidin-4-amine
CID 43208072
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine
CID 43614826
N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43679687

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine?
The IUPAC name of 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine (CID 123213929) is 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine?
The canonical SMILES for 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine is C=CCC1CC(S(C)(=O)=O)CNC1C.
What is the InChIKey of 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine?
The InChIKey is PCKQUVLDWWPUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-4-5-9-6-10(14(3,12)13)7-11-8(9)2/h4,8-11H,1,5-7H2,2-3H3.
What are the key properties of 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine?
2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine has a molecular weight of 217.33 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-3-prop-2-enylpiperidine is sourced from PubChem (CID 123213929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).