(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene

C8H10O2S — CID 15506622

IUPAC(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene
SMILESCS(=O)(=O)C1=C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H10O2S/c1-11(9,10)8-5-6-2-3-7(8)4-6/h2-3,5-7H,4H2,1H3/t6-,7+/m1/s1
InChIKeyAZKZGXQDBFEJIT-RQJHMYQMSA-N
MW170.23 g/mol
LogP1.12
Rot. Bonds1

About (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene

(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 15506622) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID15506622
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene
SMILESCS(=O)(=O)C1=C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H10O2S/c1-11(9,10)8-5-6-2-3-7(8)4-6/h2-3,5-7H,4H2,1H3/t6-,7+/m1/s1
InChIKeyAZKZGXQDBFEJIT-RQJHMYQMSA-N
XLogP1.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 12845637
(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 15506632
(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 13443309
(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene
CID 15506619
(1S,3S,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 15940007
2,3-Bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene
CID 14529854
5-(Methylsulfonylmethyl)cyclohexa-1,3-diene
CID 19811509
2,4,6-Trimethyl-1-methylsulfonylcyclohexa-1,3-diene
CID 21023525
4-Methyl-1-methylsulfonylcyclohexene
CID 21436434
3-Methyl-1-methylsulfonylcyclohexene
CID 21436437
5-Methyl-1-methylsulfonylcyclohexene
CID 21436442
6-Methyl-1-methylsulfonylcyclohexene
CID 21436460

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene (CID 15506622) is (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene is CS(=O)(=O)C1=C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is AZKZGXQDBFEJIT-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H10O2S/c1-11(9,10)8-5-6-2-3-7(8)4-6/h2-3,5-7H,4H2,1H3/t6-,7+/m1/s1.
What are the key properties of (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene?
(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 170.23 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 15506622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).