3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene

C10H14S — CID 89255322

IUPAC3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene
SMILESCCC1CSC2=C1CCC=C2
InChIInChI=1S/C10H14S/c1-2-8-7-11-10-6-4-3-5-9(8)10/h4,6,8H,2-3,5,7H2,1H3
InChIKeyPXRSRBAHCXJHGJ-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.36
Rot. Bonds1

About 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene

3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene (PubChem CID 89255322) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene
PubChem CID89255322
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene
SMILESCCC1CSC2=C1CCC=C2
InChIInChI=1S/C10H14S/c1-2-8-7-11-10-6-4-3-5-9(8)10/h4,6,8H,2-3,5,7H2,1H3
InChIKeyPXRSRBAHCXJHGJ-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene?
The IUPAC name of 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene (CID 89255322) is 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene.
What is the SMILES notation for 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene?
The canonical SMILES for 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene is CCC1CSC2=C1CCC=C2.
What is the InChIKey of 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene?
The InChIKey is PXRSRBAHCXJHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-2-8-7-11-10-6-4-3-5-9(8)10/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene?
3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene has a molecular weight of 166.29 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,3,4,5-tetrahydro-1-benzothiophene is sourced from PubChem (CID 89255322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).