2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium

C9H17S+ — CID 5256278

IUPAC2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
SMILESC[S+]1CC2CCCCC2C1
InChIInChI=1S/C9H17S/c1-10-6-8-4-2-3-5-9(8)7-10/h8-9H,2-7H2,1H3/q+1
InChIKeyBJXOJFOAJUZUIV-UHFFFAOYSA-N
MW157.30 g/mol
LogP2.05
Rot. Bonds

About 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium

2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium (PubChem CID 5256278) has the molecular formula C9H17S+ and a molecular weight of 157.30 g/mol. Its IUPAC name is 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium.

Molecular Properties

Compound Name2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
PubChem CID5256278
Molecular FormulaC9H17S+
Molecular Weight157.30 g/mol
Exact Mass157.10
IUPAC Name2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
SMILESC[S+]1CC2CCCCC2C1
InChIInChI=1S/C9H17S/c1-10-6-8-4-2-3-5-9(8)7-10/h8-9H,2-7H2,1H3/q+1
InChIKeyBJXOJFOAJUZUIV-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
Octahydrobenzothiophene
CID 567499
Dodecahydrodibenzothiophene
CID 14440857
4,6-Dimethylperhydrodibenzothiophene
CID 86219056
Benzo[b]thiophene, octahydro-2-methyl (2alpha, 3abeta, 7abeta)-
CID 535099
Benzo[c]thiophene, octahydro-, cis-
CID 12602744
2-Iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 13032528
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium iodide
CID 176443603
5-Fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 44558396
8-Thiabicyclo[4.3.0]nonane S-oxide
CID 565415
7-Methyl-trans-8-thiabicyclo[4.3.0]nonane
CID 573235
2-Propyloctahydro-1-benzothiophene
CID 587940

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium?
The IUPAC name of 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium (CID 5256278) is 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium.
What is the SMILES notation for 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium?
The canonical SMILES for 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium is C[S+]1CC2CCCCC2C1.
What is the InChIKey of 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium?
The InChIKey is BJXOJFOAJUZUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17S/c1-10-6-8-4-2-3-5-9(8)7-10/h8-9H,2-7H2,1H3/q+1.
What are the key properties of 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium?
2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium has a molecular weight of 157.30 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium is sourced from PubChem (CID 5256278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).