3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane

C9H16ClNO3S — CID 66372034

IUPAC3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCC(CCl)S(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H16ClNO3S/c1-7(4-10)15(12,13)11-5-8-2-3-9(6-11)14-8/h7-9H,2-6H2,1H3
InChIKeyRVBGYCJJUOKRHQ-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.81
Rot. Bonds3

About 3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66372034) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66372034
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCC(CCl)S(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H16ClNO3S/c1-7(4-10)15(12,13)11-5-8-2-3-9(6-11)14-8/h7-9H,2-6H2,1H3
InChIKeyRVBGYCJJUOKRHQ-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.81
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-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 66372034) is 3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is CC(CCl)S(=O)(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is RVBGYCJJUOKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c1-7(4-10)15(12,13)11-5-8-2-3-9(6-11)14-8/h7-9H,2-6H2,1H3.
What are the key properties of 3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 253.75 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropan-2-ylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66372034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).