(4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine

C13H25NO2S — CID 114235786

IUPAC(4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine
SMILESCC1(C)CNCC/C1=C/CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H25NO2S/c1-12(2,3)17(15,16)9-7-11-6-8-14-10-13(11,4)5/h7,14H,6,8-10H2,1-5H3/b11-7-
InChIKeyXBZMVTQIXCCTMY-XFFZJAGNSA-N
MW259.41 g/mol
LogP2.15
Rot. Bonds2

About (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine

(4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine (PubChem CID 114235786) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine.

Molecular Properties

Compound Name(4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine
PubChem CID114235786
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name(4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine
SMILESCC1(C)CNCC/C1=C/CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H25NO2S/c1-12(2,3)17(15,16)9-7-11-6-8-14-10-13(11,4)5/h7,14H,6,8-10H2,1-5H3/b11-7-
InChIKeyXBZMVTQIXCCTMY-XFFZJAGNSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.15
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

3-Piperidyl-2-sulfolene
CID 129783540
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CID 164769201
4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769214
(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769310
N-(cyclohex-3-en-1-ylmethyl)-2-ethylsulfonylethanamine
CID 61948610
N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
CID 75387511
4-(3-Ethylsulfonylpropylidene)piperidine
CID 79879134
3-(3-Methylsulfonylpropylidene)piperidine
CID 79879568
3-(3-Ethylsulfonylpropylidene)piperidine
CID 79879573
4-(2-Methylsulfonylethylidene)piperidine
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CID 79880075

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine?
The IUPAC name of (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine (CID 114235786) is (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine.
What is the SMILES notation for (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine?
The canonical SMILES for (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine is CC1(C)CNCC/C1=C/CS(=O)(=O)C(C)(C)C.
What is the InChIKey of (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine?
The InChIKey is XBZMVTQIXCCTMY-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-12(2,3)17(15,16)9-7-11-6-8-14-10-13(11,4)5/h7,14H,6,8-10H2,1-5H3/b11-7-.
What are the key properties of (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine?
(4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine has a molecular weight of 259.41 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine is sourced from PubChem (CID 114235786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).