2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one

C21H22O2S — CID 174283171

IUPAC2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one
SMILESC=C(CSc1ccc(C)cc1)C(=O)c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C21H22O2S/c1-14(2)20(22)17-7-9-18(10-8-17)21(23)16(4)13-24-19-11-5-15(3)6-12-19/h5-12,14H,4,13H2,1-3H3
InChIKeyXRHQSXSGGKRBKG-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.36
Rot. Bonds7

About 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one

2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one (PubChem CID 174283171) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one
PubChem CID174283171
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one
SMILESC=C(CSc1ccc(C)cc1)C(=O)c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C21H22O2S/c1-14(2)20(22)17-7-9-18(10-8-17)21(23)16(4)13-24-19-11-5-15(3)6-12-19/h5-12,14H,4,13H2,1-3H3
InChIKeyXRHQSXSGGKRBKG-UHFFFAOYSA-N
XLogP5.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one
CID 178178335
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
CID 82164899
2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 177446300
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
CID 82164928
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 94779815
3-(4-methylphenyl)sulfanylprop-1-en-2-amine
CID 143815010
ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
CID 163265020
N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
CID 82164926
4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one
CID 66066748

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one (CID 174283171) is 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one is C=C(CSc1ccc(C)cc1)C(=O)c1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one?
The InChIKey is XRHQSXSGGKRBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-14(2)20(22)17-7-9-18(10-8-17)21(23)16(4)13-24-19-11-5-15(3)6-12-19/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one?
2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one has a molecular weight of 338.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 174283171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).