4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide

C10H16O2S — CID 15135754

IUPAC4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide
SMILESCC1(C)CCC=C2CS(=O)(=O)CC21
InChIInChI=1S/C10H16O2S/c1-10(2)5-3-4-8-6-13(11,12)7-9(8)10/h4,9H,3,5-7H2,1-2H3
InChIKeyDVNLSAVCZSUCBL-UHFFFAOYSA-N
MW200.30 g/mol
LogP1.78
Rot. Bonds

About 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide

4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide (PubChem CID 15135754) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide.

Molecular Properties

Compound Name4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide
PubChem CID15135754
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide
SMILESCC1(C)CCC=C2CS(=O)(=O)CC21
InChIInChI=1S/C10H16O2S/c1-10(2)5-3-4-8-6-13(11,12)7-9(8)10/h4,9H,3,5-7H2,1-2H3
InChIKeyDVNLSAVCZSUCBL-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide?
The IUPAC name of 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide (CID 15135754) is 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide.
What is the SMILES notation for 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide?
The canonical SMILES for 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide is CC1(C)CCC=C2CS(=O)(=O)CC21.
What is the InChIKey of 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide?
The InChIKey is DVNLSAVCZSUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-10(2)5-3-4-8-6-13(11,12)7-9(8)10/h4,9H,3,5-7H2,1-2H3.
What are the key properties of 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide?
4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide has a molecular weight of 200.30 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide is sourced from PubChem (CID 15135754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).