(1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide

C9H10O2S — CID 98162265

IUPAC(1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide
SMILESC[C@@]12C=CC=C[C@H](C=C1)S2(=O)=O
InChIInChI=1S/C9H10O2S/c1-9-6-3-2-4-8(5-7-9)12(9,10)11/h2-8H,1H3/t8-,9-/m1/s1
InChIKeySOXNSEWHVKFOCH-RKDXNWHRSA-N
MW182.24 g/mol
LogP1.22
Rot. Bonds

About (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide

(1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide (PubChem CID 98162265) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide
PubChem CID98162265
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide
SMILESC[C@@]12C=CC=C[C@H](C=C1)S2(=O)=O
InChIInChI=1S/C9H10O2S/c1-9-6-3-2-4-8(5-7-9)12(9,10)11/h2-8H,1H3/t8-,9-/m1/s1
InChIKeySOXNSEWHVKFOCH-RKDXNWHRSA-N
XLogP1.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide?
The IUPAC name of (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide (CID 98162265) is (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide.
What is the SMILES notation for (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide?
The canonical SMILES for (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide is C[C@@]12C=CC=C[C@H](C=C1)S2(=O)=O.
What is the InChIKey of (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide?
The InChIKey is SOXNSEWHVKFOCH-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H10O2S/c1-9-6-3-2-4-8(5-7-9)12(9,10)11/h2-8H,1H3/t8-,9-/m1/s1.
What are the key properties of (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide?
(1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide has a molecular weight of 182.24 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-1-methyl-9λ6-thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide is sourced from PubChem (CID 98162265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).