4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide

C10H16O2S — CID 54431683

IUPAC4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide
SMILESCC1(C)CCCC2CS(=O)(=O)C=C21
InChIInChI=1S/C10H16O2S/c1-10(2)5-3-4-8-6-13(11,12)7-9(8)10/h7-8H,3-6H2,1-2H3
InChIKeyWHXDOVFWXPGXGK-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.12
Rot. Bonds

About 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide

4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide (PubChem CID 54431683) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide.

Molecular Properties

Compound Name4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide
PubChem CID54431683
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide
SMILESCC1(C)CCCC2CS(=O)(=O)C=C21
InChIInChI=1S/C10H16O2S/c1-10(2)5-3-4-8-6-13(11,12)7-9(8)10/h7-8H,3-6H2,1-2H3
InChIKeyWHXDOVFWXPGXGK-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide?
The IUPAC name of 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide (CID 54431683) is 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide.
What is the SMILES notation for 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide?
The canonical SMILES for 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide is CC1(C)CCCC2CS(=O)(=O)C=C21.
What is the InChIKey of 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide?
The InChIKey is WHXDOVFWXPGXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-10(2)5-3-4-8-6-13(11,12)7-9(8)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide?
4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide has a molecular weight of 200.30 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide is sourced from PubChem (CID 54431683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).