(E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

C21H24O3S — CID 102597933

IUPAC(E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccccc2SC(C)(C)C)c1
InChIInChI=1S/C21H24O3S/c1-21(2,3)25-20-9-7-6-8-17(20)18(22)12-10-15-14-16(23-4)11-13-19(15)24-5/h6-14H,1-5H3/b12-10+
InChIKeyKXKQZYGIWAAVCA-ZRDIBKRKSA-N
MW356.49 g/mol
LogP5.49
Rot. Bonds6

About (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 102597933) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID102597933
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name(E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccccc2SC(C)(C)C)c1
InChIInChI=1S/C21H24O3S/c1-21(2,3)25-20-9-7-6-8-17(20)18(22)12-10-15-14-16(23-4)11-13-19(15)24-5/h6-14H,1-5H3/b12-10+
InChIKeyKXKQZYGIWAAVCA-ZRDIBKRKSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 130277777
[4-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-methylbenzoate
CID 3526800
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 163079799
(E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 134104600
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 102597933) is (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)c2ccccc2SC(C)(C)C)c1.
What is the InChIKey of (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is KXKQZYGIWAAVCA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H24O3S/c1-21(2,3)25-20-9-7-6-8-17(20)18(22)12-10-15-14-16(23-4)11-13-19(15)24-5/h6-14H,1-5H3/b12-10+.
What are the key properties of (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 356.49 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 102597933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).