1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene

C12H16S — CID 135218319

IUPAC1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene
SMILESC1=CCC2C(=C1)SC1CCCCC12
InChIInChI=1S/C12H16S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,7,9-10,12H,2,4-6,8H2
InChIKeyNSVLXDPKWBGYRB-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.75
Rot. Bonds

About 1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene

1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene (PubChem CID 135218319) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene
PubChem CID135218319
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene
SMILESC1=CCC2C(=C1)SC1CCCCC12
InChIInChI=1S/C12H16S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,7,9-10,12H,2,4-6,8H2
InChIKeyNSVLXDPKWBGYRB-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene?
The IUPAC name of 1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene (CID 135218319) is 1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene.
What is the SMILES notation for 1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene?
The canonical SMILES for 1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene is C1=CCC2C(=C1)SC1CCCCC12.
What is the InChIKey of 1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene?
The InChIKey is NSVLXDPKWBGYRB-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/h1,3,7,9-10,12H,2,4-6,8H2.
What are the key properties of 1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene?
1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophene has a molecular weight of 192.33 g/mol, XLogP of 3.75, 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,9,9a,9b-octahydrodibenzothiophene is sourced from PubChem (CID 135218319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).