6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide

C9H14O2S — CID 15568359

IUPAC6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
SMILESCC1CCC2=CCS(=O)(=O)C2C1
InChIInChI=1S/C9H14O2S/c1-7-2-3-8-4-5-12(10,11)9(8)6-7/h4,7,9H,2-3,5-6H2,1H3
InChIKeySYFYSYJEUSLRKY-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.53
Rot. Bonds

About 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide

6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide (PubChem CID 15568359) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
PubChem CID15568359
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
SMILESCC1CCC2=CCS(=O)(=O)C2C1
InChIInChI=1S/C9H14O2S/c1-7-2-3-8-4-5-12(10,11)9(8)6-7/h4,7,9H,2-3,5-6H2,1H3
InChIKeySYFYSYJEUSLRKY-UHFFFAOYSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
6-Methyl-2,3,4,5,6,7-hexahydro-1-benzothiophene 1,1-dioxide
CID 328226
7-Methyl-2,3,3a,4,5,6-hexahydro-1-benzothiophene 1,1-dioxide
CID 129745180
(7aS)-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 162413488
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
(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 13443309
(1S,3S,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 15940007
(3AR,7AS)-1,3,3A,4,7,7A-Hexahydro-2-benzothiophene 2,2-dioxide
CID 24209373
4,4-dimethyl-3,3a,5,6-tetrahydro-1H-2-benzothiophene 2,2-dioxide
CID 15135754
4-Ethylidene-1-methyl-1-methylsulfonylcyclohexane
CID 21048973
1-methanesulfonyl-4-(R)-methyl-8-methylnon-7-ene
CID 22861489

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide (CID 15568359) is 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide is CC1CCC2=CCS(=O)(=O)C2C1.
What is the InChIKey of 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
The InChIKey is SYFYSYJEUSLRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-7-2-3-8-4-5-12(10,11)9(8)6-7/h4,7,9H,2-3,5-6H2,1H3.
What are the key properties of 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide?
6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide has a molecular weight of 186.28 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 15568359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).