S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate

C19H23NO2S — CID 24993881

IUPACS-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate
SMILESCC(C(=O)SCCN(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H23NO2S/c1-15(19(21)23-13-12-20(2)3)16-8-7-11-18(14-16)22-17-9-5-4-6-10-17/h4-11,14-15H,12-13H2,1-3H3
InChIKeyMXVDAVIGDJMMPL-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.40
Rot. Bonds7

About S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate

S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate (PubChem CID 24993881) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate.

Molecular Properties

Compound NameS-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate
PubChem CID24993881
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC NameS-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate
SMILESCC(C(=O)SCCN(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H23NO2S/c1-15(19(21)23-13-12-20(2)3)16-8-7-11-18(14-16)22-17-9-5-4-6-10-17/h4-11,14-15H,12-13H2,1-3H3
InChIKeyMXVDAVIGDJMMPL-UHFFFAOYSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
CID 51371414
2-[2-(dimethylamino)ethoxy]-1-(3-phenoxyphenyl)ethanol;hydrochloride
CID 3076591
1,3-dihydroxypropan-2-yl 2-(3-phenoxyphenyl)propanoate
CID 129318698
3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid
CID 76974283
N-ethoxy-2-(3-phenoxyphenyl)propanamide
CID 46190731
1-(3-phenoxyphenyl)ethanol
CID 12882419
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
N-(1-aminopropan-2-yl)-3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)propanamide;hydrochloride
CID 119582328
3-methyl-1-(3-phenoxyphenyl)butan-1-ol
CID 63893717
2-chloro-2-(3-phenoxyphenyl)acetamide
CID 55047576

Frequently Asked Questions

What is the IUPAC name of S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate?
The IUPAC name of S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate (CID 24993881) is S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate.
What is the SMILES notation for S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate?
The canonical SMILES for S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate is CC(C(=O)SCCN(C)C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate?
The InChIKey is MXVDAVIGDJMMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-15(19(21)23-13-12-20(2)3)16-8-7-11-18(14-16)22-17-9-5-4-6-10-17/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate?
S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate has a molecular weight of 329.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate is sourced from PubChem (CID 24993881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).