3-(1-phenylethyl)-1-benzothiophene

C16H14S — CID 15645536

IUPAC3-(1-phenylethyl)-1-benzothiophene
SMILESCC(c1ccccc1)c1csc2ccccc12
InChIInChI=1S/C16H14S/c1-12(13-7-3-2-4-8-13)15-11-17-16-10-6-5-9-14(15)16/h2-12H,1H3
InChIKeyJASZWJZMLKUIQF-UHFFFAOYSA-N
MW238.36 g/mol
LogP5.05
Rot. Bonds2

About 3-(1-phenylethyl)-1-benzothiophene

3-(1-phenylethyl)-1-benzothiophene (PubChem CID 15645536) has the molecular formula C16H14S and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-(1-phenylethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(1-phenylethyl)-1-benzothiophene
PubChem CID15645536
Molecular FormulaC16H14S
Molecular Weight238.36 g/mol
Exact Mass238.08
IUPAC Name3-(1-phenylethyl)-1-benzothiophene
SMILESCC(c1ccccc1)c1csc2ccccc12
InChIInChI=1S/C16H14S/c1-12(13-7-3-2-4-8-13)15-11-17-16-10-6-5-9-14(15)16/h2-12H,1H3
InChIKeyJASZWJZMLKUIQF-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Dibenzothiophene
CID 3023
Benzo(B)Thiophene
CID 7221
4,6-Dimethyldibenzothiophene
CID 71012
3-Phenylthiophene
CID 75473
2-Methylbenzo(b)thiophene
CID 70952
3-Methylbenzo[b]thiophene
CID 73817
5-Methylbenzo(b)thiophene
CID 84346
2-(2-Naphthyl)-1-thiaindene
CID 253238
2,5-Diphenylthiophene
CID 74050
1,3-Diphenylisobenzothiophene
CID 282476
Phenanthro(4,3-b)thiophene
CID 164557
Benzo[b]thiophene-3-acetonitrile
CID 76681

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethyl)-1-benzothiophene?
The IUPAC name of 3-(1-phenylethyl)-1-benzothiophene (CID 15645536) is 3-(1-phenylethyl)-1-benzothiophene.
What is the SMILES notation for 3-(1-phenylethyl)-1-benzothiophene?
The canonical SMILES for 3-(1-phenylethyl)-1-benzothiophene is CC(c1ccccc1)c1csc2ccccc12.
What is the InChIKey of 3-(1-phenylethyl)-1-benzothiophene?
The InChIKey is JASZWJZMLKUIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14S/c1-12(13-7-3-2-4-8-13)15-11-17-16-10-6-5-9-14(15)16/h2-12H,1H3.
What are the key properties of 3-(1-phenylethyl)-1-benzothiophene?
3-(1-phenylethyl)-1-benzothiophene has a molecular weight of 238.36 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethyl)-1-benzothiophene is sourced from PubChem (CID 15645536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).