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

C8H12OS — CID 15506631

IUPAC(1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene
SMILESCS(=O)C1=C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12OS/c1-10(9)8-5-6-2-3-7(8)4-6/h5-7H,2-4H2,1H3/t6-,7+,10?/m1/s1
InChIKeyPIZRGEPLTOQOBB-MZVBAPTMSA-N
MW156.25 g/mol
LogP1.68
Rot. Bonds1

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

(1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene (PubChem CID 15506631) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is (1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene
PubChem CID15506631
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name(1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene
SMILESCS(=O)C1=C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12OS/c1-10(9)8-5-6-2-3-7(8)4-6/h5-7H,2-4H2,1H3/t6-,7+,10?/m1/s1
InChIKeyPIZRGEPLTOQOBB-MZVBAPTMSA-N
XLogP1.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 15506632
(1R,3R,4S)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 134896807
(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene
CID 15506619
(1S,3S,4R)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 15940006
(1S,3R,4R)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 21671486
4-Methyl-1-methylsulfonylcyclohexene
CID 21436434
5-Methyl-1-methylsulfonylcyclohexene
CID 21436442
4-ethyl-2,6-dimethyl-3,4-dihydro-2H-thiopyran 1-oxide
CID 91080037
5-Methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 101669710
4-Methyl-3-methylsulfinylcyclohexene
CID 118892382
4-Methyl-1-methylsulfinylcyclohexene
CID 123832009
2-Bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-lambda4-sulfane
CID 163700413

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene (CID 15506631) is (1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene is CS(=O)C1=C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene?
The InChIKey is PIZRGEPLTOQOBB-MZVBAPTMSA-N. The full InChI is InChI=1S/C8H12OS/c1-10(9)8-5-6-2-3-7(8)4-6/h5-7H,2-4H2,1H3/t6-,7+,10?/m1/s1.
What are the key properties of (1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene?
(1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene has a molecular weight of 156.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 15506631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).