2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate

C17H17F2NO2S — CID 68797498

IUPAC2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate
SMILESCN(C)CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1S
InChIInChI=1S/C17H17F2NO2S/c1-20(2)7-8-22-17(21)14-9-11(3-6-16(14)23)13-5-4-12(18)10-15(13)19/h3-6,9-10,23H,7-8H2,1-2H3
InChIKeyKQESGBUBXQKXGO-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.64
Rot. Bonds5

About 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate

2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate (PubChem CID 68797498) has the molecular formula C17H17F2NO2S and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate
PubChem CID68797498
Molecular FormulaC17H17F2NO2S
Molecular Weight337.39 g/mol
Exact Mass337.09
IUPAC Name2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate
SMILESCN(C)CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1S
InChIInChI=1S/C17H17F2NO2S/c1-20(2)7-8-22-17(21)14-9-11(3-6-16(14)23)13-5-4-12(18)10-15(13)19/h3-6,9-10,23H,7-8H2,1-2H3
InChIKeyKQESGBUBXQKXGO-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate (CID 68797498) is 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate is CN(C)CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1S.
What is the InChIKey of 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate?
The InChIKey is KQESGBUBXQKXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2S/c1-20(2)7-8-22-17(21)14-9-11(3-6-16(14)23)13-5-4-12(18)10-15(13)19/h3-6,9-10,23H,7-8H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate?
2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate has a molecular weight of 337.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate is sourced from PubChem (CID 68797498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).