3-octyl-3H-2-benzothiophen-1-one

C16H22OS — CID 56970905

IUPAC3-octyl-3H-2-benzothiophen-1-one
SMILESCCCCCCCCC1SC(=O)c2ccccc21
InChIInChI=1S/C16H22OS/c1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-11,15H,2-7,12H2,1H3
InChIKeyGSZKCEQTWNADHB-UHFFFAOYSA-N
MW262.42 g/mol
LogP5.37
Rot. Bonds7

About 3-octyl-3H-2-benzothiophen-1-one

3-octyl-3H-2-benzothiophen-1-one (PubChem CID 56970905) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-octyl-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name3-octyl-3H-2-benzothiophen-1-one
PubChem CID56970905
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name3-octyl-3H-2-benzothiophen-1-one
SMILESCCCCCCCCC1SC(=O)c2ccccc21
InChIInChI=1S/C16H22OS/c1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-11,15H,2-7,12H2,1H3
InChIKeyGSZKCEQTWNADHB-UHFFFAOYSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.42
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-undecyl-3,1-benzoxathiin-4-one
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CID 135964445
3-hexyl-1,3-dihydroindol-2-one
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CID 162846310
1,3-didodecyl-1H-indene
CID 177256728
3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one
CID 10035968
3-undecylthiirane-2-thione
CID 174998073
3-methyl-2-nonyl-2H-naphthalen-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-octyl-3H-2-benzothiophen-1-one?
The IUPAC name of 3-octyl-3H-2-benzothiophen-1-one (CID 56970905) is 3-octyl-3H-2-benzothiophen-1-one.
What is the SMILES notation for 3-octyl-3H-2-benzothiophen-1-one?
The canonical SMILES for 3-octyl-3H-2-benzothiophen-1-one is CCCCCCCCC1SC(=O)c2ccccc21.
What is the InChIKey of 3-octyl-3H-2-benzothiophen-1-one?
The InChIKey is GSZKCEQTWNADHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-11,15H,2-7,12H2,1H3.
What are the key properties of 3-octyl-3H-2-benzothiophen-1-one?
3-octyl-3H-2-benzothiophen-1-one has a molecular weight of 262.42 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-3H-2-benzothiophen-1-one is sourced from PubChem (CID 56970905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).