3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene

C9H14S — CID 14026315

IUPAC3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene
SMILESCC1=C2CCCCC2CS1
InChIInChI=1S/C9H14S/c1-7-9-5-3-2-4-8(9)6-10-7/h8H,2-6H2,1H3
InChIKeyDJYMXBSLKJSLGH-UHFFFAOYSA-N
MW154.28 g/mol
LogP3.20
Rot. Bonds

About 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene

3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene (PubChem CID 14026315) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene.

Molecular Properties

Compound Name3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene
PubChem CID14026315
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene
SMILESCC1=C2CCCCC2CS1
InChIInChI=1S/C9H14S/c1-7-9-5-3-2-4-8(9)6-10-7/h8H,2-6H2,1H3
InChIKeyDJYMXBSLKJSLGH-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene?
The IUPAC name of 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene (CID 14026315) is 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene.
What is the SMILES notation for 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene?
The canonical SMILES for 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene is CC1=C2CCCCC2CS1.
What is the InChIKey of 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene?
The InChIKey is DJYMXBSLKJSLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-7-9-5-3-2-4-8(9)6-10-7/h8H,2-6H2,1H3.
What are the key properties of 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene?
3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene has a molecular weight of 154.28 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4,5,6,7,7a-hexahydro-2-benzothiophene is sourced from PubChem (CID 14026315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).