4-methyl-1-thiophen-3-ylpent-1-en-3-one

C10H12OS — CID 54153375

IUPAC4-methyl-1-thiophen-3-ylpent-1-en-3-one
SMILESCC(C)C(=O)C=Cc1ccsc1
InChIInChI=1S/C10H12OS/c1-8(2)10(11)4-3-9-5-6-12-7-9/h3-8H,1-2H3
InChIKeyOJHYGSIXSZZILG-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.99
Rot. Bonds3

About 4-methyl-1-thiophen-3-ylpent-1-en-3-one

4-methyl-1-thiophen-3-ylpent-1-en-3-one (PubChem CID 54153375) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 4-methyl-1-thiophen-3-ylpent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-1-thiophen-3-ylpent-1-en-3-one
PubChem CID54153375
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name4-methyl-1-thiophen-3-ylpent-1-en-3-one
SMILESCC(C)C(=O)C=Cc1ccsc1
InChIInChI=1S/C10H12OS/c1-8(2)10(11)4-3-9-5-6-12-7-9/h3-8H,1-2H3
InChIKeyOJHYGSIXSZZILG-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.99
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

methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
CID 18436648
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid
CID 91943970
(Z)-1-phenyl-3-thiophen-3-ylprop-2-en-1-one
CID 54608846
(E)-N-[(3R)-5-methyl-2-oxohexan-3-yl]-3-thiophen-3-ylprop-2-enamide
CID 143043731
ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate
CID 53411531
methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
CID 66772462
(dimethylamino)methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 122223999
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170
1-hydroxy-1-[(E)-4-thiophen-3-ylbut-3-en-2-yl]urea
CID 10608595
(E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CID 101145924

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-thiophen-3-ylpent-1-en-3-one?
The IUPAC name of 4-methyl-1-thiophen-3-ylpent-1-en-3-one (CID 54153375) is 4-methyl-1-thiophen-3-ylpent-1-en-3-one.
What is the SMILES notation for 4-methyl-1-thiophen-3-ylpent-1-en-3-one?
The canonical SMILES for 4-methyl-1-thiophen-3-ylpent-1-en-3-one is CC(C)C(=O)C=Cc1ccsc1.
What is the InChIKey of 4-methyl-1-thiophen-3-ylpent-1-en-3-one?
The InChIKey is OJHYGSIXSZZILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-8(2)10(11)4-3-9-5-6-12-7-9/h3-8H,1-2H3.
What are the key properties of 4-methyl-1-thiophen-3-ylpent-1-en-3-one?
4-methyl-1-thiophen-3-ylpent-1-en-3-one has a molecular weight of 180.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-thiophen-3-ylpent-1-en-3-one is sourced from PubChem (CID 54153375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).