2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene

C11H16S — CID 89083739

IUPAC2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene
SMILESCC1C=C2SC(C)C(C)C2=CC1
InChIInChI=1S/C11H16S/c1-7-4-5-10-8(2)9(3)12-11(10)6-7/h5-9H,4H2,1-3H3
InChIKeyOEUFVZCQUZBXPR-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.61
Rot. Bonds

About 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene

2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene (PubChem CID 89083739) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene
PubChem CID89083739
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene
SMILESCC1C=C2SC(C)C(C)C2=CC1
InChIInChI=1S/C11H16S/c1-7-4-5-10-8(2)9(3)12-11(10)6-7/h5-9H,4H2,1-3H3
InChIKeyOEUFVZCQUZBXPR-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene?
The IUPAC name of 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene (CID 89083739) is 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene?
The canonical SMILES for 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene is CC1C=C2SC(C)C(C)C2=CC1.
What is the InChIKey of 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene?
The InChIKey is OEUFVZCQUZBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-7-4-5-10-8(2)9(3)12-11(10)6-7/h5-9H,4H2,1-3H3.
What are the key properties of 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene?
2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene has a molecular weight of 180.32 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-2,3,5,6-tetrahydro-1-benzothiophene is sourced from PubChem (CID 89083739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).