1-thiophen-3-ylpropan-2-one

C7H8OS — CID 529949

IUPAC1-thiophen-3-ylpropan-2-one
SMILESCC(=O)Cc1ccsc1
InChIInChI=1S/C7H8OS/c1-6(8)4-7-2-3-9-5-7/h2-3,5H,4H2,1H3
InChIKeyCBKDLNBMOXQRLZ-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.88
Rot. Bonds2

About 1-thiophen-3-ylpropan-2-one

1-thiophen-3-ylpropan-2-one (PubChem CID 529949) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 1-thiophen-3-ylpropan-2-one.

Molecular Properties

Compound Name1-thiophen-3-ylpropan-2-one
PubChem CID529949
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name1-thiophen-3-ylpropan-2-one
SMILESCC(=O)Cc1ccsc1
InChIInChI=1S/C7H8OS/c1-6(8)4-7-2-3-9-5-7/h2-3,5H,4H2,1H3
InChIKeyCBKDLNBMOXQRLZ-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-ylpropan-2-one?
The IUPAC name of 1-thiophen-3-ylpropan-2-one (CID 529949) is 1-thiophen-3-ylpropan-2-one.
What is the SMILES notation for 1-thiophen-3-ylpropan-2-one?
The canonical SMILES for 1-thiophen-3-ylpropan-2-one is CC(=O)Cc1ccsc1.
What is the InChIKey of 1-thiophen-3-ylpropan-2-one?
The InChIKey is CBKDLNBMOXQRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-6(8)4-7-2-3-9-5-7/h2-3,5H,4H2,1H3.
What are the key properties of 1-thiophen-3-ylpropan-2-one?
1-thiophen-3-ylpropan-2-one has a molecular weight of 140.21 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-ylpropan-2-one is sourced from PubChem (CID 529949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).