2,6-dimethyl-5H-cyclohepta[b]thiophene

C11H12S — CID 90360695

IUPAC2,6-dimethyl-5H-cyclohepta[b]thiophene
SMILESCC1=CC=c2sc(C)cc2=CC1
InChIInChI=1S/C11H12S/c1-8-3-5-10-7-9(2)12-11(10)6-4-8/h4-7H,3H2,1-2H3
InChIKeyWEKSPOREANNAPE-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.97
Rot. Bonds

About 2,6-dimethyl-5H-cyclohepta[b]thiophene

2,6-dimethyl-5H-cyclohepta[b]thiophene (PubChem CID 90360695) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2,6-dimethyl-5H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name2,6-dimethyl-5H-cyclohepta[b]thiophene
PubChem CID90360695
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name2,6-dimethyl-5H-cyclohepta[b]thiophene
SMILESCC1=CC=c2sc(C)cc2=CC1
InChIInChI=1S/C11H12S/c1-8-3-5-10-7-9(2)12-11(10)6-4-8/h4-7H,3H2,1-2H3
InChIKeyWEKSPOREANNAPE-UHFFFAOYSA-N
XLogP1.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5H-cyclohepta[b]thiophene?
The IUPAC name of 2,6-dimethyl-5H-cyclohepta[b]thiophene (CID 90360695) is 2,6-dimethyl-5H-cyclohepta[b]thiophene.
What is the SMILES notation for 2,6-dimethyl-5H-cyclohepta[b]thiophene?
The canonical SMILES for 2,6-dimethyl-5H-cyclohepta[b]thiophene is CC1=CC=c2sc(C)cc2=CC1.
What is the InChIKey of 2,6-dimethyl-5H-cyclohepta[b]thiophene?
The InChIKey is WEKSPOREANNAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-8-3-5-10-7-9(2)12-11(10)6-4-8/h4-7H,3H2,1-2H3.
What are the key properties of 2,6-dimethyl-5H-cyclohepta[b]thiophene?
2,6-dimethyl-5H-cyclohepta[b]thiophene has a molecular weight of 176.28 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5H-cyclohepta[b]thiophene is sourced from PubChem (CID 90360695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).