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

C19H18O2S — CID 178178335

IUPAC1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one
SMILESC=C(CSc1ccc(C)cc1)C(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C19H18O2S/c1-13-4-10-18(11-5-13)22-12-14(2)19(21)17-8-6-16(7-9-17)15(3)20/h4-11H,2,12H2,1,3H3
InChIKeyGNOFDCAKOIDPKE-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.73
Rot. Bonds6

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

1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one (PubChem CID 178178335) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one
PubChem CID178178335
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one
SMILESC=C(CSc1ccc(C)cc1)C(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C19H18O2S/c1-13-4-10-18(11-5-13)22-12-14(2)19(21)17-8-6-16(7-9-17)15(3)20/h4-11H,2,12H2,1,3H3
InChIKeyGNOFDCAKOIDPKE-UHFFFAOYSA-N
XLogP4.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.73
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

2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one
CID 174283171
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
2-(4-acetylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 94780327
3-(4-methylphenyl)sulfanylprop-1-en-2-amine
CID 143815010
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
CID 144635959
3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
CID 141066182
N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
CID 143457171
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
CID 82925078

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one (CID 178178335) is 1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one is C=C(CSc1ccc(C)cc1)C(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one?
The InChIKey is GNOFDCAKOIDPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c1-13-4-10-18(11-5-13)22-12-14(2)19(21)17-8-6-16(7-9-17)15(3)20/h4-11H,2,12H2,1,3H3.
What are the key properties of 1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one?
1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one has a molecular weight of 310.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one is sourced from PubChem (CID 178178335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).