3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine

C12H24ClNO2S — CID 103521877

IUPAC3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)CCC(C)(C)C)CC1Cl
InChIInChI=1S/C12H24ClNO2S/c1-10-5-7-14(9-11(10)13)17(15,16)8-6-12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyKOYRNBIAXOQAED-UHFFFAOYSA-N
MW281.85 g/mol
LogP2.70
Rot. Bonds3

About 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine

3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine (PubChem CID 103521877) has the molecular formula C12H24ClNO2S and a molecular weight of 281.85 g/mol. Its IUPAC name is 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine.

Molecular Properties

Compound Name3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine
PubChem CID103521877
Molecular FormulaC12H24ClNO2S
Molecular Weight281.85 g/mol
Exact Mass281.12
IUPAC Name3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)CCC(C)(C)C)CC1Cl
InChIInChI=1S/C12H24ClNO2S/c1-10-5-7-14(9-11(10)13)17(15,16)8-6-12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyKOYRNBIAXOQAED-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.85
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-ethylsulfonyl-4-methylpiperidine
CID 102962546
3-chloro-1-(cyclopropylmethylsulfonyl)-4-methylpiperidine
CID 102962630
(3R)-1-(3,3-dimethylbutylsulfonyl)piperidin-3-amine
CID 102977594
2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521870
2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521871
2-[1-(3,3-dimethylbutylsulfonyl)piperidin-4-yl]-N-methylethanamine
CID 103521462
1-(3,3-dimethylbutylsulfonyl)-3-pyrrolidin-2-ylpiperidine
CID 103832257
2-(bromomethyl)-4-(3,3-dimethylbutylsulfonyl)morpholine
CID 103521773
3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid
CID 104937121
3-(2,2-dimethylpropyl)-1-propylsulfonylpyrrolidine
CID 164775491
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate
CID 113235493

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine?
The IUPAC name of 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine (CID 103521877) is 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine.
What is the SMILES notation for 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine?
The canonical SMILES for 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine is CC1CCN(S(=O)(=O)CCC(C)(C)C)CC1Cl.
What is the InChIKey of 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine?
The InChIKey is KOYRNBIAXOQAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO2S/c1-10-5-7-14(9-11(10)13)17(15,16)8-6-12(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine?
3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine has a molecular weight of 281.85 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine is sourced from PubChem (CID 103521877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).