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

C16H16O2S — CID 87118334

IUPAC(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1csc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)c1
InChIInChI=1S/C16H16O2S/c1-10-6-15(19-9-10)14(17)5-4-13-7-11(2)16(18)12(3)8-13/h4-9,18H,1-3H3/b5-4+
InChIKeyBCIXTIAVVJGTPM-SNAWJCMRSA-N
MW272.37 g/mol
LogP4.28
Rot. Bonds3

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

(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 87118334) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID87118334
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1csc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)c1
InChIInChI=1S/C16H16O2S/c1-10-6-15(19-9-10)14(17)5-4-13-7-11(2)16(18)12(3)8-13/h4-9,18H,1-3H3/b5-4+
InChIKeyBCIXTIAVVJGTPM-SNAWJCMRSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 69053115
3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 54355288
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 14771932
3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one
CID 66636845
(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155517602
1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 59450303
(E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59497931
1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 66704273
4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-2,6-dimethylphenol
CID 54449458
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 57401625
(E)-1-(2-hydroxy-3,5-dimethylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 7575127

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (CID 87118334) is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one is Cc1csc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)c1.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is BCIXTIAVVJGTPM-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H16O2S/c1-10-6-15(19-9-10)14(17)5-4-13-7-11(2)16(18)12(3)8-13/h4-9,18H,1-3H3/b5-4+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 272.37 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 87118334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).