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

C16H28S — CID 126748142

IUPAC3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCC1CCC2C3CCC(C)C(C)C3SC2C1C
InChIInChI=1S/C16H28S/c1-9-5-7-13-14-8-6-10(2)12(4)16(14)17-15(13)11(9)3/h9-16H,5-8H2,1-4H3
InChIKeyTVMJFKBZZURKGV-UHFFFAOYSA-N
MW252.47 g/mol
LogP4.83
Rot. Bonds

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

3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (PubChem CID 126748142) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.

Molecular Properties

Compound Name3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
PubChem CID126748142
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCC1CCC2C3CCC(C)C(C)C3SC2C1C
InChIInChI=1S/C16H28S/c1-9-5-7-13-14-8-6-10(2)12(4)16(14)17-15(13)11(9)3/h9-16H,5-8H2,1-4H3
InChIKeyTVMJFKBZZURKGV-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The IUPAC name of 3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (CID 126748142) is 3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.
What is the SMILES notation for 3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The canonical SMILES for 3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is CC1CCC2C3CCC(C)C(C)C3SC2C1C.
What is the InChIKey of 3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The InChIKey is TVMJFKBZZURKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-9-5-7-13-14-8-6-10(2)12(4)16(14)17-15(13)11(9)3/h9-16H,5-8H2,1-4H3.
What are the key properties of 3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene has a molecular weight of 252.47 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetramethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is sourced from PubChem (CID 126748142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).