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

C8H12S — CID 67855462

IUPAC2,3,3a,4,5,6-hexahydro-1-benzothiophene
SMILESC1=C2SCCC2CCC1
InChIInChI=1S/C8H12S/c1-2-4-8-7(3-1)5-6-9-8/h4,7H,1-3,5-6H2
InChIKeyXTIZZGBHADEAMU-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.81
Rot. Bonds

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

2,3,3a,4,5,6-hexahydro-1-benzothiophene (PubChem CID 67855462) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1-benzothiophene.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1-benzothiophene
PubChem CID67855462
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name2,3,3a,4,5,6-hexahydro-1-benzothiophene
SMILESC1=C2SCCC2CCC1
InChIInChI=1S/C8H12S/c1-2-4-8-7(3-1)5-6-9-8/h4,7H,1-3,5-6H2
InChIKeyXTIZZGBHADEAMU-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1-benzothiophene?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1-benzothiophene (CID 67855462) is 2,3,3a,4,5,6-hexahydro-1-benzothiophene.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1-benzothiophene?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1-benzothiophene is C1=C2SCCC2CCC1.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1-benzothiophene?
The InChIKey is XTIZZGBHADEAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-2-4-8-7(3-1)5-6-9-8/h4,7H,1-3,5-6H2.
What are the key properties of 2,3,3a,4,5,6-hexahydro-1-benzothiophene?
2,3,3a,4,5,6-hexahydro-1-benzothiophene has a molecular weight of 140.25 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1-benzothiophene is sourced from PubChem (CID 67855462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).