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

C17H15NO2S — CID 58726991

IUPAC2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccccc1
InChIInChI=1S/C17H15NO2S/c19-17(13-6-2-1-3-7-13)20-10-11-21-16-15-9-5-4-8-14(15)12-18-16/h1-9H,10-12H2
InChIKeyNNBPSBNPNUJLAO-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.54
Rot. Bonds4

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

2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate (PubChem CID 58726991) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate
PubChem CID58726991
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccccc1
InChIInChI=1S/C17H15NO2S/c19-17(13-6-2-1-3-7-13)20-10-11-21-16-15-9-5-4-8-14(15)12-18-16/h1-9H,10-12H2
InChIKeyNNBPSBNPNUJLAO-UHFFFAOYSA-N
XLogP3.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(4,5-dihydrothiazol-2-yl)vinyl]isochromen-1-one
CID 6474289
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
CID 58726867
(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
Methyl 4-[[(2-benzylsulfanyl-2-methylpropylidene)amino]methyl]benzoate
CID 19378126
5-(4,5-dihydro-1,3-thiazol-2-yl)-3H-2-benzofuran-1-one
CID 23144029
2-(3H-isoindol-1-ylsulfanyl)ethyl (E)-3-phenylprop-2-enoate
CID 58726820
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate
CID 58726870
2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate
CID 58726922
2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
CID 58727071
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-bromobenzoate
CID 58727148
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate
CID 58727223

Frequently Asked Questions

What is the IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate?
The IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate (CID 58726991) is 2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate?
The canonical SMILES for 2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate is O=C(OCCSC1=NCc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate?
The InChIKey is NNBPSBNPNUJLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-17(13-6-2-1-3-7-13)20-10-11-21-16-15-9-5-4-8-14(15)12-18-16/h1-9H,10-12H2.
What are the key properties of 2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate?
2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate has a molecular weight of 297.38 g/mol, XLogP of 3.54, 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 benzoate is sourced from PubChem (CID 58726991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).