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

C13H22S — CID 122521348

IUPAC3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCC1CCC2C(C1)SC1CCCCC12
InChIInChI=1S/C13H22S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h9-13H,2-8H2,1H3
InChIKeyQQRLDBXQFOMQJH-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.10
Rot. Bonds

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

3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (PubChem CID 122521348) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.

Molecular Properties

Compound Name3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
PubChem CID122521348
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCC1CCC2C(C1)SC1CCCCC12
InChIInChI=1S/C13H22S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h9-13H,2-8H2,1H3
InChIKeyQQRLDBXQFOMQJH-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The IUPAC name of 3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (CID 122521348) is 3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.
What is the SMILES notation for 3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The canonical SMILES for 3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is CC1CCC2C(C1)SC1CCCCC12.
What is the InChIKey of 3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The InChIKey is QQRLDBXQFOMQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h9-13H,2-8H2,1H3.
What are the key properties of 3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene has a molecular weight of 210.39 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is sourced from PubChem (CID 122521348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).