1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C16H16OS — CID 84855212

IUPAC1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C16H16OS/c1-11-4-6-14(10-12(11)2)16(17)9-8-15-7-5-13(3)18-15/h4-10H,1-3H3
InChIKeyFXZSNBPDODLDSZ-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.57
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 84855212) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID84855212
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C16H16OS/c1-11-4-6-14(10-12(11)2)16(17)9-8-15-7-5-13(3)18-15/h4-10H,1-3H3
InChIKeyFXZSNBPDODLDSZ-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.57
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

(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 8858055
1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 131632628
4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile
CID 3813825
6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638146
4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43239577
4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyridin-2-one
CID 173481694
(E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 163409620
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 7947478
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
(E)-1-(1-methylpyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19565441
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 84855212) is 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(C=CC(=O)c2ccc(C)c(C)c2)s1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is FXZSNBPDODLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-11-4-6-14(10-12(11)2)16(17)9-8-15-7-5-13(3)18-15/h4-10H,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 256.37 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 84855212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).