(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one

C13H17NOS — CID 134891951

IUPAC(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(C)cc1)N(C)C
InChIInChI=1S/C13H17NOS/c1-10-5-7-11(8-6-10)12(15)9-13(16-4)14(2)3/h5-9H,1-4H3/b13-9-
InChIKeyUFCPDALODOSCEE-LCYFTJDESA-N
MW235.35 g/mol
LogP2.94
Rot. Bonds4

About (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one

(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one (PubChem CID 134891951) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
PubChem CID134891951
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(C)cc1)N(C)C
InChIInChI=1S/C13H17NOS/c1-10-5-7-11(8-6-10)12(15)9-13(16-4)14(2)3/h5-9H,1-4H3/b13-9-
InChIKeyUFCPDALODOSCEE-LCYFTJDESA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.94
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

3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 53395942
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
CID 122386644
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
CID 90421488
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
1-(4-methylphenyl)buta-2,3-dien-1-one
CID 15525531

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one (CID 134891951) is (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one is CS/C(=C\C(=O)c1ccc(C)cc1)N(C)C.
What is the InChIKey of (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is UFCPDALODOSCEE-LCYFTJDESA-N. The full InChI is InChI=1S/C13H17NOS/c1-10-5-7-11(8-6-10)12(15)9-13(16-4)14(2)3/h5-9H,1-4H3/b13-9-.
What are the key properties of (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one?
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 235.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 134891951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).