2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate

C17H14FNO2S — CID 58726867

IUPAC2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccccc1F
InChIInChI=1S/C17H14FNO2S/c18-15-8-4-3-7-14(15)17(20)21-9-10-22-16-13-6-2-1-5-12(13)11-19-16/h1-8H,9-11H2
InChIKeyRURCRUJRCACWLR-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.68
Rot. Bonds4

About 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate

2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate (PubChem CID 58726867) has the molecular formula C17H14FNO2S and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
PubChem CID58726867
Molecular FormulaC17H14FNO2S
Molecular Weight315.37 g/mol
Exact Mass315.07
IUPAC Name2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccccc1F
InChIInChI=1S/C17H14FNO2S/c18-15-8-4-3-7-14(15)17(20)21-9-10-22-16-13-6-2-1-5-12(13)11-19-16/h1-8H,9-11H2
InChIKeyRURCRUJRCACWLR-UHFFFAOYSA-N
XLogP3.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
CID 56929711
3-[(4-fluorophenyl)methylideneamino]-3H-2-benzofuran-1-one
CID 172703908
[2-(3,4-Difluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805187
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805265
[2-(2-Fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805312
[2-(3-Fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8676588
(4-Fluorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310022
ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate
CID 163978118
2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate
CID 58726922
2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate
CID 58726991
2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
CID 58727071
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate
CID 58727148

Frequently Asked Questions

What is the IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate?
The IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate (CID 58726867) is 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate?
The canonical SMILES for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate is O=C(OCCSC1=NCc2ccccc21)c1ccccc1F.
What is the InChIKey of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate?
The InChIKey is RURCRUJRCACWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2S/c18-15-8-4-3-7-14(15)17(20)21-9-10-22-16-13-6-2-1-5-12(13)11-19-16/h1-8H,9-11H2.
What are the key properties of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate?
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate has a molecular weight of 315.37 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate is sourced from PubChem (CID 58726867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).