6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene

C9H14S — CID 89166432

IUPAC6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene
SMILESCC1CC=C2CCSC2C1
InChIInChI=1S/C9H14S/c1-7-2-3-8-4-5-10-9(8)6-7/h3,7,9H,2,4-6H2,1H3
InChIKeyHGEGULVLPMNRRJ-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.85
Rot. Bonds

About 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene

6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene (PubChem CID 89166432) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene.

Molecular Properties

Compound Name6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene
PubChem CID89166432
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene
SMILESCC1CC=C2CCSC2C1
InChIInChI=1S/C9H14S/c1-7-2-3-8-4-5-10-9(8)6-7/h3,7,9H,2,4-6H2,1H3
InChIKeyHGEGULVLPMNRRJ-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene?
The IUPAC name of 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene (CID 89166432) is 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene.
What is the SMILES notation for 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene?
The canonical SMILES for 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene is CC1CC=C2CCSC2C1.
What is the InChIKey of 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene?
The InChIKey is HGEGULVLPMNRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-7-2-3-8-4-5-10-9(8)6-7/h3,7,9H,2,4-6H2,1H3.
What are the key properties of 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene?
6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene has a molecular weight of 154.28 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene is sourced from PubChem (CID 89166432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).