(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene

C8H12O2S — CID 15506632

IUPAC(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C1=C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12O2S/c1-11(9,10)8-5-6-2-3-7(8)4-6/h5-7H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyWVAKFYQUUNQIER-RQJHMYQMSA-N
MW172.25 g/mol
LogP1.34
Rot. Bonds1

About (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene

(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene (PubChem CID 15506632) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene
PubChem CID15506632
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C1=C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12O2S/c1-11(9,10)8-5-6-2-3-7(8)4-6/h5-7H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyWVAKFYQUUNQIER-RQJHMYQMSA-N
XLogP1.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 139978473
5,5,6-Trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 24785400
(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 13443309
(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene
CID 15506622
(1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene
CID 15506631
(1S,3S,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 15940007
5-Ethenylsulfonylbicyclo[2.2.1]hept-2-ene
CID 21271353
4-Methyl-1-methylsulfonylcyclohexene
CID 21436434
3-Methyl-1-methylsulfonylcyclohexene
CID 21436437
5-Methyl-1-methylsulfonylcyclohexene
CID 21436442
6-Methyl-1-methylsulfonylcyclohexene
CID 21436460
1-Ethylsulfonyl-4-methylcyclohexene
CID 57221588

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene (CID 15506632) is (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene is CS(=O)(=O)C1=C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene?
The InChIKey is WVAKFYQUUNQIER-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H12O2S/c1-11(9,10)8-5-6-2-3-7(8)4-6/h5-7H,2-4H2,1H3/t6-,7+/m1/s1.
What are the key properties of (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene?
(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene has a molecular weight of 172.25 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 15506632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).