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

C8H12S — CID 59881969

IUPAC1,3,3a,4,5,6-hexahydro-2-benzothiophene
SMILESC1=C2CSCC2CCC1
InChIInChI=1S/C8H12S/c1-2-4-8-6-9-5-7(8)3-1/h3,8H,1-2,4-6H2
InChIKeyLEQBOBQEYXSZFA-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.46
Rot. Bonds

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

1,3,3a,4,5,6-hexahydro-2-benzothiophene (PubChem CID 59881969) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 1,3,3a,4,5,6-hexahydro-2-benzothiophene.

Molecular Properties

Compound Name1,3,3a,4,5,6-hexahydro-2-benzothiophene
PubChem CID59881969
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name1,3,3a,4,5,6-hexahydro-2-benzothiophene
SMILESC1=C2CSCC2CCC1
InChIInChI=1S/C8H12S/c1-2-4-8-6-9-5-7(8)3-1/h3,8H,1-2,4-6H2
InChIKeyLEQBOBQEYXSZFA-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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 1,3,3a,4,5,6-hexahydro-2-benzothiophene?
The IUPAC name of 1,3,3a,4,5,6-hexahydro-2-benzothiophene (CID 59881969) is 1,3,3a,4,5,6-hexahydro-2-benzothiophene.
What is the SMILES notation for 1,3,3a,4,5,6-hexahydro-2-benzothiophene?
The canonical SMILES for 1,3,3a,4,5,6-hexahydro-2-benzothiophene is C1=C2CSCC2CCC1.
What is the InChIKey of 1,3,3a,4,5,6-hexahydro-2-benzothiophene?
The InChIKey is LEQBOBQEYXSZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-2-4-8-6-9-5-7(8)3-1/h3,8H,1-2,4-6H2.
What are the key properties of 1,3,3a,4,5,6-hexahydro-2-benzothiophene?
1,3,3a,4,5,6-hexahydro-2-benzothiophene has a molecular weight of 140.25 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6-hexahydro-2-benzothiophene is sourced from PubChem (CID 59881969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).