1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide

C8H10O2S — CID 85085332

IUPAC1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide
SMILESO=S1(=O)CC2C=CC=CC2C1
InChIInChI=1S/C8H10O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h1-4,7-8H,5-6H2
InChIKeyQCZKQWBCFCBMCE-UHFFFAOYSA-N
MW170.23 g/mol
LogP0.77
Rot. Bonds

About 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide

1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide (PubChem CID 85085332) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide.

Molecular Properties

Compound Name1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide
PubChem CID85085332
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide
SMILESO=S1(=O)CC2C=CC=CC2C1
InChIInChI=1S/C8H10O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h1-4,7-8H,5-6H2
InChIKeyQCZKQWBCFCBMCE-UHFFFAOYSA-N
XLogP0.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
3-Thiabicyclo(3.2.0)hept-6-ene 3,3-dioxide
CID 145030
3a,7a-Dihydro-1H-1-benzothiophene-1,1-dione
CID 13511342
4a,8a-(Methanothiomethano)naphthalene, 10,10-dioxide
CID 141049
6-(Ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene
CID 91585917
2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 11019544
cis-3-Thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide
CID 12794610
(3aR,7aR)-3a,7a-dihydro-1-benzothiophene 1-oxide
CID 13511336
1,3,3a,4,7,7a-Hexahydro-2-benzothiophene 2,2-dioxide
CID 145258
(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 1380503
(3AR,7AS)-1,3,3A,7A-Tetrahydro-2-benzothiophene 2,2-dioxide
CID 10012330
(3AR,7AS)-1,3,3A,4,7,7A-Hexahydro-2-benzothiophene 2,2-dioxide
CID 24209373

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide?
The IUPAC name of 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide (CID 85085332) is 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide.
What is the SMILES notation for 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide?
The canonical SMILES for 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide is O=S1(=O)CC2C=CC=CC2C1.
What is the InChIKey of 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide?
The InChIKey is QCZKQWBCFCBMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c9-11(10)5-7-3-1-2-4-8(7)6-11/h1-4,7-8H,5-6H2.
What are the key properties of 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide?
1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide has a molecular weight of 170.23 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide is sourced from PubChem (CID 85085332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).