4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene

C14H22S — CID 171396598

IUPAC4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene
SMILESCC12CCCCC1=C1CCCCC1(C)S2
InChIInChI=1S/C14H22S/c1-13-9-5-3-7-11(13)12-8-4-6-10-14(12,2)15-13/h3-10H2,1-2H3
InChIKeyAZBMSUBGDUITSV-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.70
Rot. Bonds

About 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene

4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene (PubChem CID 171396598) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene.

Molecular Properties

Compound Name4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene
PubChem CID171396598
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene
SMILESCC12CCCCC1=C1CCCCC1(C)S2
InChIInChI=1S/C14H22S/c1-13-9-5-3-7-11(13)12-8-4-6-10-14(12,2)15-13/h3-10H2,1-2H3
InChIKeyAZBMSUBGDUITSV-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene?
The IUPAC name of 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene (CID 171396598) is 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene.
What is the SMILES notation for 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene?
The canonical SMILES for 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene is CC12CCCCC1=C1CCCCC1(C)S2.
What is the InChIKey of 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene?
The InChIKey is AZBMSUBGDUITSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-13-9-5-3-7-11(13)12-8-4-6-10-14(12,2)15-13/h3-10H2,1-2H3.
What are the key properties of 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene?
4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene has a molecular weight of 222.40 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5a-dimethyl-1,2,3,4,6,7,8,9-octahydrodibenzothiophene is sourced from PubChem (CID 171396598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).