1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene

C12H16S — CID 57370242

IUPAC1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene
SMILESC1=CC2=C3CCCCC3SC2CC1
InChIInChI=1S/C12H16S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,5,11-12H,2-4,6-8H2
InChIKeyZUWVGUIWRBFSFB-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.69
Rot. Bonds

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

1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene (PubChem CID 57370242) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene
PubChem CID57370242
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene
SMILESC1=CC2=C3CCCCC3SC2CC1
InChIInChI=1S/C12H16S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,5,11-12H,2-4,6-8H2
InChIKeyZUWVGUIWRBFSFB-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,4,4a,5a-Hexahydrodibenzo[b,d]thiophene
CID 71357657
7-Tetrahydrobenzo[b]thiophene
CID 18315883
7,7a-Dihydrobenzothiophen
CID 21584106
2,4,5,6,7,7a-Hexahydro-benzo[b]thiophene
CID 57702317
Benzocycloheptathiophene
CID 87987742
Indenobenzothiophene
CID 88085883
5,6,7,8-Tetrahydrothiochromene
CID 91132125
5,6-Trimethylenethiapyran
CID 129785952
5-Cyclohexylsulfanyl-2-fluorocyclohexa-1,3-diene
CID 167148375
4,6-Dimethylhexahydrodibenzothiophene
CID 129777747
Hexahydro 1h thioxanthene
CID 129814964
Hexahydro-dimethyldibenzothiophene
CID 129868722

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene?
The IUPAC name of 1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene (CID 57370242) is 1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene.
What is the SMILES notation for 1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene?
The canonical SMILES for 1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene is C1=CC2=C3CCCCC3SC2CC1.
What is the InChIKey of 1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene?
The InChIKey is ZUWVGUIWRBFSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,5,11-12H,2-4,6-8H2.
What are the key properties of 1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene?
1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene has a molecular weight of 192.33 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5a,6,7-octahydrodibenzothiophene is sourced from PubChem (CID 57370242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).