5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide

C12H22O2S — CID 146652579

IUPAC5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
SMILESCC(C)CC1CCC2CS(=O)(=O)CC2C1
InChIInChI=1S/C12H22O2S/c1-9(2)5-10-3-4-11-7-15(13,14)8-12(11)6-10/h9-12H,3-8H2,1-2H3
InChIKeyDINQGMTYOLCBLF-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.49
Rot. Bonds2

About 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide

5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide (PubChem CID 146652579) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide.

Molecular Properties

Compound Name5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
PubChem CID146652579
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide
SMILESCC(C)CC1CCC2CS(=O)(=O)CC2C1
InChIInChI=1S/C12H22O2S/c1-9(2)5-10-3-4-11-7-15(13,14)8-12(11)6-10/h9-12H,3-8H2,1-2H3
InChIKeyDINQGMTYOLCBLF-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide with MolForge

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Related Compounds

4-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
CID 146652678
(1R,5S)-3λ6-thiabicyclo[3.1.0]hexane 3,3-dioxide
CID 11116105
[3-(2-methylpropyl)cyclopentyl]methanol
CID 90809607
[3-(2-methylpropyl)-1-oxothiolan-1-ylidene]oxidanium
CID 146872202
1-(2-methylpropyl)-3-propylcyclopentane
CID 14325896
(3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 118457215
2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159402972
3-(2-methylpentyl)thietane 1,1-dioxide
CID 154981410
2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
(1S)-1-methyl-3-(2-methylpropyl)cyclohexane
CID 140722932
3-methyl-N-[3-(2-methylpropyl)cyclohexyl]-1,1-dioxothiolan-3-amine
CID 107428106
6-(2-methylpropyl)-2λ6-thiaspiro[3.4]octane 2,2-dioxide
CID 146652162

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide?
The IUPAC name of 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide (CID 146652579) is 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide.
What is the SMILES notation for 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide?
The canonical SMILES for 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide is CC(C)CC1CCC2CS(=O)(=O)CC2C1.
What is the InChIKey of 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide?
The InChIKey is DINQGMTYOLCBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-9(2)5-10-3-4-11-7-15(13,14)8-12(11)6-10/h9-12H,3-8H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide?
5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide has a molecular weight of 230.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide is sourced from PubChem (CID 146652579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).