1-thiophen-3-ylethanone

C6H6OS — CID 15116

IUPAC1-thiophen-3-ylethanone
SMILESCC(=O)c1ccsc1
InChIInChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
InChIKeyRNIDWJDZNNVFDY-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.95
Rot. Bonds1

About 1-thiophen-3-ylethanone

1-thiophen-3-ylethanone (PubChem CID 15116) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 1-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-thiophen-3-ylethanone
PubChem CID15116
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name1-thiophen-3-ylethanone
SMILESCC(=O)c1ccsc1
InChIInChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
InChIKeyRNIDWJDZNNVFDY-UHFFFAOYSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Acetylthiophene
CID 6920
3-Methyl-2-acetylthiophene
CID 83653
5H-Thieno[2,3-c]thiopyran-4(7H)-one
CID 354029
Di(thiophen-3-yl)methanone
CID 573773
3-Oxo-3-(thiophen-3-yl)propanenitrile
CID 2740075
1-(4-Methyl-2-thienyl)ethan-1-one
CID 83654
2-Methylthiophene-3-carbaldehyde
CID 529398
1-(Thiophen-3-yl)propan-2-one
CID 529949
4-Acetyl-2-thiophenesulfonamide
CID 10465553
2-Bromo-1-(thiophen-3-yl)ethan-1-one
CID 2776379
(6S)-5,6-Dihydro-6-methylthieno[2,3-b]thiopyran-4-one
CID 10375140
1-(5-Chlorothiophen-3-yl)ethan-1-one
CID 15557503

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-ylethanone?
The IUPAC name of 1-thiophen-3-ylethanone (CID 15116) is 1-thiophen-3-ylethanone.
What is the SMILES notation for 1-thiophen-3-ylethanone?
The canonical SMILES for 1-thiophen-3-ylethanone is CC(=O)c1ccsc1.
What is the InChIKey of 1-thiophen-3-ylethanone?
The InChIKey is RNIDWJDZNNVFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3.
What are the key properties of 1-thiophen-3-ylethanone?
1-thiophen-3-ylethanone has a molecular weight of 126.18 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-ylethanone is sourced from PubChem (CID 15116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).