(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one

C17H16OS2 — CID 122386644

IUPAC(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C17H16OS2/c1-13-8-10-14(11-9-13)16(18)12-17(19-2)20-15-6-4-3-5-7-15/h3-12H,1-2H3/b17-12+
InChIKeyFCOCBBNDQVKJET-SFQUDFHCSA-N
MW300.45 g/mol
LogP5.17
Rot. Bonds5

About (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one

(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one (PubChem CID 122386644) has the molecular formula C17H16OS2 and a molecular weight of 300.45 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
PubChem CID122386644
Molecular FormulaC17H16OS2
Molecular Weight300.45 g/mol
Exact Mass300.06
IUPAC Name(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C17H16OS2/c1-13-8-10-14(11-9-13)16(18)12-17(19-2)20-15-6-4-3-5-7-15/h3-12H,1-2H3/b17-12+
InChIKeyFCOCBBNDQVKJET-SFQUDFHCSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.45
LogP ≤ 55.17
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

(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
CID 90421488
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 134891951
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
CID 6477018
4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene
CID 172694904
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one (CID 122386644) is (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one is CS/C(=C\C(=O)c1ccc(C)cc1)Sc1ccccc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one?
The InChIKey is FCOCBBNDQVKJET-SFQUDFHCSA-N. The full InChI is InChI=1S/C17H16OS2/c1-13-8-10-14(11-9-13)16(18)12-17(19-2)20-15-6-4-3-5-7-15/h3-12H,1-2H3/b17-12+.
What are the key properties of (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one has a molecular weight of 300.45 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one is sourced from PubChem (CID 122386644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).