1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene

C12H20S — CID 14440857

IUPAC1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESC1CCC2C(C1)SC1CCCCC12
InChIInChI=1S/C12H20S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h9-12H,1-8H2
InChIKeyXMJFSCXZDZSDJS-UHFFFAOYSA-N
MW196.36 g/mol
LogP3.85
Rot. Bonds

About 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene

1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (PubChem CID 14440857) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
PubChem CID14440857
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESC1CCC2C(C1)SC1CCCCC12
InChIInChI=1S/C12H20S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h9-12H,1-8H2
InChIKeyXMJFSCXZDZSDJS-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 53.85
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,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The IUPAC name of 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (CID 14440857) is 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.
What is the SMILES notation for 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The canonical SMILES for 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is C1CCC2C(C1)SC1CCCCC12.
What is the InChIKey of 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The InChIKey is XMJFSCXZDZSDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h9-12H,1-8H2.
What are the key properties of 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene has a molecular weight of 196.36 g/mol, XLogP of 3.85, 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,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is sourced from PubChem (CID 14440857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).