4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one

C18H21NOS — CID 135053316

IUPAC4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one
SMILESCC(=O)CC(Sc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21NOS/c1-14(20)13-18(21-17-7-5-4-6-8-17)15-9-11-16(12-10-15)19(2)3/h4-12,18H,13H2,1-3H3
InChIKeyLPLVLAMECLWTGL-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.57
Rot. Bonds6

About 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one

4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one (PubChem CID 135053316) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one
PubChem CID135053316
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one
SMILESCC(=O)CC(Sc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21NOS/c1-14(20)13-18(21-17-7-5-4-6-8-17)15-9-11-16(12-10-15)19(2)3/h4-12,18H,13H2,1-3H3
InChIKeyLPLVLAMECLWTGL-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-(2-(Dimethylamino)ethyl)-2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one
CID 22107
N,N-Dimethyl-4-((phenylthio)methyl)benzenamine
CID 96780
Mls002694924
CID 259420
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpenta-1,4-dien-3-one
CID 52937238
1-(4-(Diethylamino)phenyl)-2-(phenylsulfonyl)ethanone
CID 44437603
2-oxopropyl 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide
CID 44531395
(2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54586066
1-(4-Methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
CID 42647049
5-Methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 3719176
2-Phenyl-5-propanoyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 13904127
trans-4'-Dimethylamino-4-(methylthio)chalcone
CID 5378497
2-[4-(dimethylamino)benzylidene]-1-benzothiophen-3(2H)-one
CID 691893

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one (CID 135053316) is 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one is CC(=O)CC(Sc1ccccc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one?
The InChIKey is LPLVLAMECLWTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-14(20)13-18(21-17-7-5-4-6-8-17)15-9-11-16(12-10-15)19(2)3/h4-12,18H,13H2,1-3H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one?
4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one has a molecular weight of 299.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one is sourced from PubChem (CID 135053316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).