3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane

C8H14ClNO3S — CID 66369881

IUPAC3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCCl)N1CC2CCC(C1)O2
InChIInChI=1S/C8H14ClNO3S/c9-3-4-14(11,12)10-5-7-1-2-8(6-10)13-7/h7-8H,1-6H2
InChIKeyTXRYCMNTBCPKDK-UHFFFAOYSA-N
MW239.72 g/mol
LogP0.42
Rot. Bonds3

About 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66369881) has the molecular formula C8H14ClNO3S and a molecular weight of 239.72 g/mol. Its IUPAC name is 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66369881
Molecular FormulaC8H14ClNO3S
Molecular Weight239.72 g/mol
Exact Mass239.04
IUPAC Name3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCCl)N1CC2CCC(C1)O2
InChIInChI=1S/C8H14ClNO3S/c9-3-4-14(11,12)10-5-7-1-2-8(6-10)13-7/h7-8H,1-6H2
InChIKeyTXRYCMNTBCPKDK-UHFFFAOYSA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 66369881) is 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is O=S(=O)(CCCl)N1CC2CCC(C1)O2.
What is the InChIKey of 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is TXRYCMNTBCPKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3S/c9-3-4-14(11,12)10-5-7-1-2-8(6-10)13-7/h7-8H,1-6H2.
What are the key properties of 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 239.72 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66369881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).