1-methylsulfinylcyclohexa-1,4-diene

C7H10OS — CID 91409186

IUPAC1-methylsulfinylcyclohexa-1,4-diene
SMILESCS(=O)C1=CCC=CC1
InChIInChI=1S/C7H10OS/c1-9(8)7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
InChIKeyUHUUXDLLVJJQFM-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.60
Rot. Bonds1

About 1-methylsulfinylcyclohexa-1,4-diene

1-methylsulfinylcyclohexa-1,4-diene (PubChem CID 91409186) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 1-methylsulfinylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-methylsulfinylcyclohexa-1,4-diene
PubChem CID91409186
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name1-methylsulfinylcyclohexa-1,4-diene
SMILESCS(=O)C1=CCC=CC1
InChIInChI=1S/C7H10OS/c1-9(8)7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
InChIKeyUHUUXDLLVJJQFM-UHFFFAOYSA-N
XLogP1.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Methyl thiopyrone
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6-methyl-3,4-dihydro-2H-thiopyran 1-oxide
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(E)-1-methylsulfinyl-hept-3-ene
CID 14024906
2,5-Dimethyl-2,5-dihydrothiophene 1-oxide
CID 134926177
InChI=1/C7H14O2S/c1-4-6-7(5-2)10(3,8)9/h6H,4-5H2,1-3H3/b7-6
CID 5324758
3,6-Dihydro-1lambda~4~-thiopyran-1(2H)-one
CID 13436478
2-methyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20234630
2,6-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20234631
5-methyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20671525
4-methyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20813962
1-Methylsulfinylcyclohexa-1,3-diene
CID 22622306

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinylcyclohexa-1,4-diene?
The IUPAC name of 1-methylsulfinylcyclohexa-1,4-diene (CID 91409186) is 1-methylsulfinylcyclohexa-1,4-diene.
What is the SMILES notation for 1-methylsulfinylcyclohexa-1,4-diene?
The canonical SMILES for 1-methylsulfinylcyclohexa-1,4-diene is CS(=O)C1=CCC=CC1.
What is the InChIKey of 1-methylsulfinylcyclohexa-1,4-diene?
The InChIKey is UHUUXDLLVJJQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c1-9(8)7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-methylsulfinylcyclohexa-1,4-diene?
1-methylsulfinylcyclohexa-1,4-diene has a molecular weight of 142.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinylcyclohexa-1,4-diene is sourced from PubChem (CID 91409186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).