3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine

C10H18BrNO3S — CID 80677029

IUPAC3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine
SMILESO=S(=O)(CC1CCCO1)N1CCCC(Br)C1
InChIInChI=1S/C10H18BrNO3S/c11-9-3-1-5-12(7-9)16(13,14)8-10-4-2-6-15-10/h9-10H,1-8H2
InChIKeyKLNLAQOPYOQLER-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.35
Rot. Bonds3

About 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine

3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine (PubChem CID 80677029) has the molecular formula C10H18BrNO3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine
PubChem CID80677029
Molecular FormulaC10H18BrNO3S
Molecular Weight312.23 g/mol
Exact Mass311.02
IUPAC Name3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine
SMILESO=S(=O)(CC1CCCO1)N1CCCC(Br)C1
InChIInChI=1S/C10H18BrNO3S/c11-9-3-1-5-12(7-9)16(13,14)8-10-4-2-6-15-10/h9-10H,1-8H2
InChIKeyKLNLAQOPYOQLER-UHFFFAOYSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine
CID 80668077
1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-amine
CID 63247573
1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-ol
CID 63247301
(3R)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-amine
CID 115301823
3-(chloromethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine
CID 63400894
N-methyl-1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 119962995
3-ethyl-1-(oxolan-2-ylmethylsulfonyl)piperidin-4-amine
CID 81460858
2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813775
1-(oxolan-2-ylmethylsulfonyl)piperazine;hydrochloride
CID 119961556
4-(oxolan-2-ylmethylsulfonyl)morpholine-2-carbothioamide
CID 79674681
3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
CID 82842490
3-bromo-1-(2-methoxyethylsulfonyl)piperidine
CID 80675894

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine?
The IUPAC name of 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine (CID 80677029) is 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine.
What is the SMILES notation for 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine?
The canonical SMILES for 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine is O=S(=O)(CC1CCCO1)N1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine?
The InChIKey is KLNLAQOPYOQLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3S/c11-9-3-1-5-12(7-9)16(13,14)8-10-4-2-6-15-10/h9-10H,1-8H2.
What are the key properties of 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine?
3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine has a molecular weight of 312.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine is sourced from PubChem (CID 80677029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).