3-methyl-1-thiophen-2-ylbutan-1-one

C9H12OS — CID 11171208

IUPAC3-methyl-1-thiophen-2-ylbutan-1-one
SMILESCC(C)CC(=O)c1cccs1
InChIInChI=1S/C9H12OS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-5,7H,6H2,1-2H3
InChIKeyHPNIWPZCGICRIJ-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.98
Rot. Bonds3

About 3-methyl-1-thiophen-2-ylbutan-1-one

3-methyl-1-thiophen-2-ylbutan-1-one (PubChem CID 11171208) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-methyl-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-thiophen-2-ylbutan-1-one
PubChem CID11171208
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-methyl-1-thiophen-2-ylbutan-1-one
SMILESCC(C)CC(=O)c1cccs1
InChIInChI=1S/C9H12OS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-5,7H,6H2,1-2H3
InChIKeyHPNIWPZCGICRIJ-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 3-methyl-1-thiophen-2-ylbutan-1-one (CID 11171208) is 3-methyl-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 3-methyl-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 3-methyl-1-thiophen-2-ylbutan-1-one is CC(C)CC(=O)c1cccs1.
What is the InChIKey of 3-methyl-1-thiophen-2-ylbutan-1-one?
The InChIKey is HPNIWPZCGICRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-methyl-1-thiophen-2-ylbutan-1-one?
3-methyl-1-thiophen-2-ylbutan-1-one has a molecular weight of 168.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 11171208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).