5-pentylthiophen-3-one

C9H14OS — CID 16756466

IUPAC5-pentylthiophen-3-one
SMILESCCCCCC1=CC(=O)CS1
InChIInChI=1S/C9H14OS/c1-2-3-4-5-9-6-8(10)7-11-9/h6H,2-5,7H2,1H3
InChIKeyOJRINTPZQAYWKW-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.77
Rot. Bonds4

About 5-pentylthiophen-3-one

5-pentylthiophen-3-one (PubChem CID 16756466) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 5-pentylthiophen-3-one.

Molecular Properties

Compound Name5-pentylthiophen-3-one
PubChem CID16756466
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name5-pentylthiophen-3-one
SMILESCCCCCC1=CC(=O)CS1
InChIInChI=1S/C9H14OS/c1-2-3-4-5-9-6-8(10)7-11-9/h6H,2-5,7H2,1H3
InChIKeyOJRINTPZQAYWKW-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 14072748
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CID 54457611
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CID 10845313
CID 10845313
CID 85869443
CID 85869443
CID 86200374
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CID 104788102
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Frequently Asked Questions

What is the IUPAC name of 5-pentylthiophen-3-one?
The IUPAC name of 5-pentylthiophen-3-one (CID 16756466) is 5-pentylthiophen-3-one.
What is the SMILES notation for 5-pentylthiophen-3-one?
The canonical SMILES for 5-pentylthiophen-3-one is CCCCCC1=CC(=O)CS1.
What is the InChIKey of 5-pentylthiophen-3-one?
The InChIKey is OJRINTPZQAYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-3-4-5-9-6-8(10)7-11-9/h6H,2-5,7H2,1H3.
What are the key properties of 5-pentylthiophen-3-one?
5-pentylthiophen-3-one has a molecular weight of 170.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylthiophen-3-one is sourced from PubChem (CID 16756466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).