5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide

C10H12O3S — CID 142082706

IUPAC5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide
SMILESCc1ccc2c(c1C)CCOS2(=O)=O
InChIInChI=1S/C10H12O3S/c1-7-3-4-10-9(8(7)2)5-6-13-14(10,11)12/h3-4H,5-6H2,1-2H3
InChIKeyPQSORXGURQDNGM-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.56
Rot. Bonds

About 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide

5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide (PubChem CID 142082706) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide.

Molecular Properties

Compound Name5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide
PubChem CID142082706
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide
SMILESCc1ccc2c(c1C)CCOS2(=O)=O
InChIInChI=1S/C10H12O3S/c1-7-3-4-10-9(8(7)2)5-6-13-14(10,11)12/h3-4H,5-6H2,1-2H3
InChIKeyPQSORXGURQDNGM-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide?
The IUPAC name of 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide (CID 142082706) is 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide.
What is the SMILES notation for 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide?
The canonical SMILES for 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide is Cc1ccc2c(c1C)CCOS2(=O)=O.
What is the InChIKey of 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide?
The InChIKey is PQSORXGURQDNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-7-3-4-10-9(8(7)2)5-6-13-14(10,11)12/h3-4H,5-6H2,1-2H3.
What are the key properties of 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide?
5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide has a molecular weight of 212.27 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide is sourced from PubChem (CID 142082706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).