4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one

C11H16O2S — CID 115001827

IUPAC4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
SMILESCC(C)OCCC(=O)Cc1cccs1
InChIInChI=1S/C11H16O2S/c1-9(2)13-6-5-10(12)8-11-4-3-7-14-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyCFTBLQPCQNFWKW-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.67
Rot. Bonds6

About 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one

4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one (PubChem CID 115001827) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one.

Molecular Properties

Compound Name4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
PubChem CID115001827
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
SMILESCC(C)OCCC(=O)Cc1cccs1
InChIInChI=1S/C11H16O2S/c1-9(2)13-6-5-10(12)8-11-4-3-7-14-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyCFTBLQPCQNFWKW-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Thienyl)butanoic acid methyl ester
CID 140766
Ethyl 2-thienylacetate
CID 93657
Chrycorin
CID 11435957
Methyl 3-(thiophen-2-yl)propanoate
CID 566367
Ethyl 3-oxo-3-(thiophen-2-yl)propanoate
CID 255159
Methyl 3-oxo-3-(thiophen-2-yl)propanoate
CID 2760275
Ethyl 4-oxo-4-(thiophen-2-yl)butanoate
CID 3863898
Ethyl 3-oxo-4-(thiophen-2-yl)butanoate
CID 23033667
(7aS)-5-thiophen-2-yl-3,4,7,7a-tetrahydro-2H-cyclopenta[b]pyran-6-one
CID 162852236
Ethyl 2-fluoro-3-oxo-3-(thiophen-2-yl)propanoate
CID 44126999
3-Isopropoxy-4-(2-thienyl)-3-cyclobutene-1,2-dione
CID 1803496
2-Thiopheneacetic acid, cyclohexyl ester
CID 558138

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one?
The IUPAC name of 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one (CID 115001827) is 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one.
What is the SMILES notation for 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one?
The canonical SMILES for 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one is CC(C)OCCC(=O)Cc1cccs1.
What is the InChIKey of 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one?
The InChIKey is CFTBLQPCQNFWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-9(2)13-6-5-10(12)8-11-4-3-7-14-11/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one?
4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one has a molecular weight of 212.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one is sourced from PubChem (CID 115001827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).