7,7a-dihydro-1-benzothiophene 1,1-dioxide

C8H8O2S — CID 22321627

IUPAC7,7a-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC2=CC=CCC21
InChIInChI=1S/C8H8O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-3,5-6,8H,4H2
InChIKeyHKDHCFKJJXUBAH-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.18
Rot. Bonds

About 7,7a-dihydro-1-benzothiophene 1,1-dioxide

7,7a-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22321627) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 7,7a-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name7,7a-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22321627
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name7,7a-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC2=CC=CCC21
InChIInChI=1S/C8H8O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-3,5-6,8H,4H2
InChIKeyHKDHCFKJJXUBAH-UHFFFAOYSA-N
XLogP1.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7a-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 7,7a-dihydro-1-benzothiophene 1,1-dioxide (CID 22321627) is 7,7a-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 7,7a-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 7,7a-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)C=CC2=CC=CCC21.
What is the InChIKey of 7,7a-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is HKDHCFKJJXUBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-3,5-6,8H,4H2.
What are the key properties of 7,7a-dihydro-1-benzothiophene 1,1-dioxide?
7,7a-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 168.22 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22321627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).