3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane

C10H18ClNO3S — CID 66372231

IUPAC3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCCCCl)N1CC2CCC(C1)O2
InChIInChI=1S/C10H18ClNO3S/c11-5-1-2-6-16(13,14)12-7-9-3-4-10(8-12)15-9/h9-10H,1-8H2
InChIKeyPGACSOAPMDIISX-UHFFFAOYSA-N
MW267.78 g/mol
LogP1.20
Rot. Bonds5

About 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66372231) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66372231
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC Name3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCCCCl)N1CC2CCC(C1)O2
InChIInChI=1S/C10H18ClNO3S/c11-5-1-2-6-16(13,14)12-7-9-3-4-10(8-12)15-9/h9-10H,1-8H2
InChIKeyPGACSOAPMDIISX-UHFFFAOYSA-N
XLogP1.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 66372231) is 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is O=S(=O)(CCCCCl)N1CC2CCC(C1)O2.
What is the InChIKey of 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is PGACSOAPMDIISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c11-5-1-2-6-16(13,14)12-7-9-3-4-10(8-12)15-9/h9-10H,1-8H2.
What are the key properties of 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 267.78 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66372231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).