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

C8H10OS — CID 15506619

IUPAC(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene
SMILESCS(=O)C1=C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H10OS/c1-10(9)8-5-6-2-3-7(8)4-6/h2-3,5-7H,4H2,1H3/t6-,7+,10?/m1/s1
InChIKeyOTAYHONBABRYQM-MZVBAPTMSA-N
MW154.23 g/mol
LogP1.45
Rot. Bonds1

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

(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 15506619) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID15506619
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene
SMILESCS(=O)C1=C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H10OS/c1-10(9)8-5-6-2-3-7(8)4-6/h2-3,5-7H,4H2,1H3/t6-,7+,10?/m1/s1
InChIKeyOTAYHONBABRYQM-MZVBAPTMSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3R,4S)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 134896807
(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-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 15940006
(1S,4R)-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 15940009
7-(Methylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene
CID 21605598
(1S,3R,4R)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 21671486
4-Methyl-3-methylsulfinylcyclohexene
CID 118892382
4-Methyl-1-methylsulfinylcyclohexene
CID 123832009
1-(3-Methylbutyl)-2-benzothiophene 2-oxide
CID 141268815
3-(Methylsulfinylmethyl)cyclohexene
CID 144813970
2-Tert-butylsulfonylbicyclo[2.2.1]hepta-2,5-diene
CID 15668866

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene (CID 15506619) is (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene is CS(=O)C1=C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is OTAYHONBABRYQM-MZVBAPTMSA-N. The full InChI is InChI=1S/C8H10OS/c1-10(9)8-5-6-2-3-7(8)4-6/h2-3,5-7H,4H2,1H3/t6-,7+,10?/m1/s1.
What are the key properties of (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene?
(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 154.23 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 15506619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).