1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione

C15H14O2S — CID 90363401

IUPAC1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1cccc(C(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C15H14O2S/c1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15/h2-6,9-10H,7-8H2,1H3
InChIKeyASKAZAOJKNSKEL-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.90
Rot. Bonds5

About 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione

1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 90363401) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID90363401
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1cccc(C(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C15H14O2S/c1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15/h2-6,9-10H,7-8H2,1H3
InChIKeyASKAZAOJKNSKEL-UHFFFAOYSA-N
XLogP3.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 82121213
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
1-(3-methylphenyl)butan-1-one
CID 4304992
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
N-(2,4-dimethylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 9342786
1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione
CID 90363831
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 78788582
2-[methyl-[(3-methylphenyl)methyl]amino]-1-thiophen-2-ylethanone
CID 62030952
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione (CID 90363401) is 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione is Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is ASKAZAOJKNSKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione?
1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 258.34 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 90363401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).