6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide

C12H16O2S — CID 59008537

IUPAC6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC(C)(C)C1=CC2C(C=C1)C=CS2(=O)=O
InChIInChI=1S/C12H16O2S/c1-12(2,3)10-5-4-9-6-7-15(13,14)11(9)8-10/h4-9,11H,1-3H3
InChIKeyWLBNAHKPRFJWPS-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.46
Rot. Bonds

About 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide

6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 59008537) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID59008537
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC(C)(C)C1=CC2C(C=C1)C=CS2(=O)=O
InChIInChI=1S/C12H16O2S/c1-12(2,3)10-5-4-9-6-7-15(13,14)11(9)8-10/h4-9,11H,1-3H3
InChIKeyWLBNAHKPRFJWPS-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide (CID 59008537) is 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide is CC(C)(C)C1=CC2C(C=C1)C=CS2(=O)=O.
What is the InChIKey of 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is WLBNAHKPRFJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2,3)10-5-4-9-6-7-15(13,14)11(9)8-10/h4-9,11H,1-3H3.
What are the key properties of 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide?
6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 224.32 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 59008537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).