ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate

C18H21NO2S — CID 134843013

IUPACethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21NO2S/c1-4-21-18(20)17(22-16-8-6-5-7-9-16)14-10-12-15(13-11-14)19(2)3/h5-13,17H,4H2,1-3H3
InChIKeyDVZJOELUFZDKNB-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.15
Rot. Bonds6

About ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate

ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate (PubChem CID 134843013) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate
PubChem CID134843013
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Nameethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21NO2S/c1-4-21-18(20)17(22-16-8-6-5-7-9-16)14-10-12-15(13-11-14)19(2)3/h5-13,17H,4H2,1-3H3
InChIKeyDVZJOELUFZDKNB-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl {4-[({2-[(4-methylphenyl)sulfanyl]ethyl}carbamothioyl)amino]phenyl}acetate
CID 2195902
N-acetyl-N-[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl]acetamide
CID 46225352
(4-{[(Phenylsulfanyl)acetyl]amino}phenyl)acetic acid
CID 3769459
Ethyl 2-[4-(dimethylamino)phenyl]acetate
CID 10398115
Ethyl 2-[4-[(4-fluorophenyl)methyl-prop-2-enylamino]phenyl]acetate
CID 157838740
Ethyl 2-{[4-(methylsulfanyl)phenyl]amino}-2-phenylacetate
CID 268133
Ethyl 2,2-bis[4-(dimethylamino)phenyl]acetate
CID 102386115
Ethyl 3-(4-dimethylaminophenyl)-3-(4-methyl-phenylsulfanyl)-2-nitropropanoate
CID 129765807
ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956611
2-[4-(Dimethylamino)benzenecarbothioyl]sulfanyl-2-phenylacetic acid
CID 135052703
4-[4-(Dimethylamino)phenyl]-4-phenylsulfanylbutan-2-one
CID 135053316
ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate
CID 166444877

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate (CID 134843013) is ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate is CCOC(=O)C(Sc1ccccc1)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate?
The InChIKey is DVZJOELUFZDKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-4-21-18(20)17(22-16-8-6-5-7-9-16)14-10-12-15(13-11-14)19(2)3/h5-13,17H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate?
ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate has a molecular weight of 315.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate is sourced from PubChem (CID 134843013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).