4-(3-methylthiophen-2-yl)butan-2-one

C9H12OS — CID 11041114

IUPAC4-(3-methylthiophen-2-yl)butan-2-one
SMILESCC(=O)CCc1sccc1C
InChIInChI=1S/C9H12OS/c1-7-5-6-11-9(7)4-3-8(2)10/h5-6H,3-4H2,1-2H3
InChIKeyWJOQKGDEHMJAJV-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.58
Rot. Bonds3

About 4-(3-methylthiophen-2-yl)butan-2-one

4-(3-methylthiophen-2-yl)butan-2-one (PubChem CID 11041114) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-(3-methylthiophen-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-methylthiophen-2-yl)butan-2-one
PubChem CID11041114
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name4-(3-methylthiophen-2-yl)butan-2-one
SMILESCC(=O)CCc1sccc1C
InChIInChI=1S/C9H12OS/c1-7-5-6-11-9(7)4-3-8(2)10/h5-6H,3-4H2,1-2H3
InChIKeyWJOQKGDEHMJAJV-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylthiophen-2-yl)butan-2-one?
The IUPAC name of 4-(3-methylthiophen-2-yl)butan-2-one (CID 11041114) is 4-(3-methylthiophen-2-yl)butan-2-one.
What is the SMILES notation for 4-(3-methylthiophen-2-yl)butan-2-one?
The canonical SMILES for 4-(3-methylthiophen-2-yl)butan-2-one is CC(=O)CCc1sccc1C.
What is the InChIKey of 4-(3-methylthiophen-2-yl)butan-2-one?
The InChIKey is WJOQKGDEHMJAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7-5-6-11-9(7)4-3-8(2)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(3-methylthiophen-2-yl)butan-2-one?
4-(3-methylthiophen-2-yl)butan-2-one has a molecular weight of 168.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylthiophen-2-yl)butan-2-one is sourced from PubChem (CID 11041114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).