1-benzothiophene

C8H6S — CID 175697738

IUPAC1-benzothiophene
SMILESc1ccc2s[13cH]cc2c1
InChIInChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H/i6+1
InChIKeyFCEHBMOGCRZNNI-PTQBSOBMSA-N
MW135.20 g/mol
LogP2.90
Rot. Bonds

About 1-benzothiophene

1-benzothiophene (PubChem CID 175697738) has the molecular formula C8H6S and a molecular weight of 135.20 g/mol. Its IUPAC name is 1-benzothiophene.

Molecular Properties

Compound Name1-benzothiophene
PubChem CID175697738
Molecular FormulaC8H6S
Molecular Weight135.20 g/mol
Exact Mass135.02
IUPAC Name1-benzothiophene
SMILESc1ccc2s[13cH]cc2c1
InChIInChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H/i6+1
InChIKeyFCEHBMOGCRZNNI-PTQBSOBMSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.20
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzothiophene
CID 7221
1-benzothiophene;gadolinium;hydrochloride
CID 174939578
1-benzothiophene borate
CID 19601166
1-benzothiophene;thiophene
CID 67877268
1-benzothiophene;propan-2-amine
CID 67916286
1-benzothiophene;cyclopenta-1,3-diene
CID 145348127
1-benzothiophene;ethane;propan-2-one
CID 90838293
CID 174953800
CID 174953800
1-benzothiophene;thieno[2,3-e][1]benzothiole
CID 158748847
1-benzothiophene;1-benzothiophen-2-ylboronic acid
CID 159856249
1-benzothiophene;ethane;pentan-2-one
CID 91163325
1-benzothiophene;2H-thiadiazine
CID 174703745

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene?
The IUPAC name of 1-benzothiophene (CID 175697738) is 1-benzothiophene.
What is the SMILES notation for 1-benzothiophene?
The canonical SMILES for 1-benzothiophene is c1ccc2s[13cH]cc2c1.
What is the InChIKey of 1-benzothiophene?
The InChIKey is FCEHBMOGCRZNNI-PTQBSOBMSA-N. The full InChI is InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H/i6+1.
What are the key properties of 1-benzothiophene?
1-benzothiophene has a molecular weight of 135.20 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene is sourced from PubChem (CID 175697738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).