4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one

C18H21NOS — CID 146580281

IUPAC4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one
SMILESCC(=O)CC(Sc1cccc(N(C)C)c1)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-14(20)12-18(15-8-5-4-6-9-15)21-17-11-7-10-16(13-17)19(2)3/h4-11,13,18H,12H2,1-3H3
InChIKeyOLUJBGBIPUEQSX-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.57
Rot. Bonds6

About 4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one

4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one (PubChem CID 146580281) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one
PubChem CID146580281
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one
SMILESCC(=O)CC(Sc1cccc(N(C)C)c1)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-14(20)12-18(15-8-5-4-6-9-15)21-17-11-7-10-16(13-17)19(2)3/h4-11,13,18H,12H2,1-3H3
InChIKeyOLUJBGBIPUEQSX-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

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Related Compounds

4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one
CID 139679363
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
methanamine;4-phenylsulfanyl-4-pyridin-3-ylbutan-2-one
CID 91172505
N,N-dimethyl-3-phenylsulfanylaniline
CID 22761235
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
3-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 42891486
3-(dimethylamino)-N-(3,3-diphenylpropyl)benzamide
CID 7892053
4-phenyl-4-prop-2-enylsulfanylbutan-2-one
CID 11458683
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
4-(N-methylanilino)pentan-2-one
CID 64697699
N-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86935244

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one?
The IUPAC name of 4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one (CID 146580281) is 4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one?
The canonical SMILES for 4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one is CC(=O)CC(Sc1cccc(N(C)C)c1)c1ccccc1.
What is the InChIKey of 4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one?
The InChIKey is OLUJBGBIPUEQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-14(20)12-18(15-8-5-4-6-9-15)21-17-11-7-10-16(13-17)19(2)3/h4-11,13,18H,12H2,1-3H3.
What are the key properties of 4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one?
4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-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-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one is sourced from PubChem (CID 146580281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).