1-(5-propylthiophen-2-yl)ethanone

C9H12OS — CID 7017249

IUPAC1-(5-propylthiophen-2-yl)ethanone
SMILESCCCc1ccc(C(C)=O)s1
InChIInChI=1S/C9H12OS/c1-3-4-8-5-6-9(11-8)7(2)10/h5-6H,3-4H2,1-2H3
InChIKeyPLKIJSVHAPBUMA-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.90
Rot. Bonds3

About 1-(5-propylthiophen-2-yl)ethanone

1-(5-propylthiophen-2-yl)ethanone (PubChem CID 7017249) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-(5-propylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-propylthiophen-2-yl)ethanone
PubChem CID7017249
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name1-(5-propylthiophen-2-yl)ethanone
SMILESCCCc1ccc(C(C)=O)s1
InChIInChI=1S/C9H12OS/c1-3-4-8-5-6-9(11-8)7(2)10/h5-6H,3-4H2,1-2H3
InChIKeyPLKIJSVHAPBUMA-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propylthiophen-2-yl)ethanone?
The IUPAC name of 1-(5-propylthiophen-2-yl)ethanone (CID 7017249) is 1-(5-propylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-propylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-propylthiophen-2-yl)ethanone is CCCc1ccc(C(C)=O)s1.
What is the InChIKey of 1-(5-propylthiophen-2-yl)ethanone?
The InChIKey is PLKIJSVHAPBUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-3-4-8-5-6-9(11-8)7(2)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(5-propylthiophen-2-yl)ethanone?
1-(5-propylthiophen-2-yl)ethanone has a molecular weight of 168.26 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propylthiophen-2-yl)ethanone is sourced from PubChem (CID 7017249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).