3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene

C11H14S — CID 137484223

IUPAC3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene
SMILESCC1=CCC2=C(C=C1)SCC2C
InChIInChI=1S/C11H14S/c1-8-3-5-10-9(2)7-12-11(10)6-4-8/h3-4,6,9H,5,7H2,1-2H3
InChIKeyGUCHMWSMUGCCTQ-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.53
Rot. Bonds

About 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene

3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene (PubChem CID 137484223) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene
PubChem CID137484223
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene
SMILESCC1=CCC2=C(C=C1)SCC2C
InChIInChI=1S/C11H14S/c1-8-3-5-10-9(2)7-12-11(10)6-4-8/h3-4,6,9H,5,7H2,1-2H3
InChIKeyGUCHMWSMUGCCTQ-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene?
The IUPAC name of 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene (CID 137484223) is 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene.
What is the SMILES notation for 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene?
The canonical SMILES for 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene is CC1=CCC2=C(C=C1)SCC2C.
What is the InChIKey of 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene?
The InChIKey is GUCHMWSMUGCCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-8-3-5-10-9(2)7-12-11(10)6-4-8/h3-4,6,9H,5,7H2,1-2H3.
What are the key properties of 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene?
3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene has a molecular weight of 178.30 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3,4-dihydro-2H-cyclohepta[b]thiophene is sourced from PubChem (CID 137484223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).