5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene

C9H14S — CID 66806704

IUPAC5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene
SMILESCC1=CCC2SCCC2C1
InChIInChI=1S/C9H14S/c1-7-2-3-9-8(6-7)4-5-10-9/h2,8-9H,3-6H2,1H3
InChIKeyCBKKLLPNCJUCAW-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.85
Rot. Bonds

About 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene

5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene (PubChem CID 66806704) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene.

Molecular Properties

Compound Name5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene
PubChem CID66806704
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene
SMILESCC1=CCC2SCCC2C1
InChIInChI=1S/C9H14S/c1-7-2-3-9-8(6-7)4-5-10-9/h2,8-9H,3-6H2,1H3
InChIKeyCBKKLLPNCJUCAW-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 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene?
The IUPAC name of 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene (CID 66806704) is 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene.
What is the SMILES notation for 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene?
The canonical SMILES for 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene is CC1=CCC2SCCC2C1.
What is the InChIKey of 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene?
The InChIKey is CBKKLLPNCJUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-7-2-3-9-8(6-7)4-5-10-9/h2,8-9H,3-6H2,1H3.
What are the key properties of 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene?
5-methyl-2,3,3a,4,7,7a-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 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophene is sourced from PubChem (CID 66806704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).