3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one

C12H16OS — CID 123751253

IUPAC3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one
SMILESCC(=O)C(=C(C)c1ccsc1)C(C)C
InChIInChI=1S/C12H16OS/c1-8(2)12(10(4)13)9(3)11-5-6-14-7-11/h5-8H,1-4H3
InChIKeyODTGQDWYXRPTGT-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.77
Rot. Bonds3

About 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one

3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one (PubChem CID 123751253) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one.

Molecular Properties

Compound Name3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one
PubChem CID123751253
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one
SMILESCC(=O)C(=C(C)c1ccsc1)C(C)C
InChIInChI=1S/C12H16OS/c1-8(2)12(10(4)13)9(3)11-5-6-14-7-11/h5-8H,1-4H3
InChIKeyODTGQDWYXRPTGT-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-propan-2-yl-3-thiophen-3-ylpent-2-enamide
CID 174444855
(2S)-2-amino-1-thiophen-3-ylbutan-1-one
CID 165468117
N,N-di(propan-2-yl)thiophene-3-carboxamide
CID 50896326
2-methyl-1-thiophen-3-ylprop-2-en-1-one
CID 69300570
2-cyano-3-thiophen-3-ylbut-2-enoic acid
CID 67857344
(4-propan-2-ylphenyl)-thiophen-3-ylmethanone
CID 43625096
3-amino-2-methyl-1-thiophen-3-ylpropan-1-one
CID 116564427
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
CID 114975180
2-cyclopropyl-1-thiophen-3-ylpropan-1-one
CID 114975207
2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
CID 20529994
N'-(2-hydroxypropanoyl)thiophene-3-carbohydrazide
CID 140739614
1-thiophen-3-ylethyl acetate
CID 59753762

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one?
The IUPAC name of 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one (CID 123751253) is 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one.
What is the SMILES notation for 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one?
The canonical SMILES for 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one is CC(=O)C(=C(C)c1ccsc1)C(C)C.
What is the InChIKey of 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one?
The InChIKey is ODTGQDWYXRPTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-8(2)12(10(4)13)9(3)11-5-6-14-7-11/h5-8H,1-4H3.
What are the key properties of 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one?
3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one has a molecular weight of 208.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one is sourced from PubChem (CID 123751253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).