2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate

C17H14ClNO2S — CID 58727223

IUPAC2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2S/c18-14-7-5-12(6-8-14)17(20)21-9-10-22-16-15-4-2-1-3-13(15)11-19-16/h1-8H,9-11H2
InChIKeyWSQVMRXRAURJTI-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.19
Rot. Bonds4

About 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate

2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate (PubChem CID 58727223) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate
PubChem CID58727223
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2S/c18-14-7-5-12(6-8-14)17(20)21-9-10-22-16-15-4-2-1-3-13(15)11-19-16/h1-8H,9-11H2
InChIKeyWSQVMRXRAURJTI-UHFFFAOYSA-N
XLogP4.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.19
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

2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
CID 58726867
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
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate
CID 58727262
[2-(4-Chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805263
(4-Chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310021

Frequently Asked Questions

What is the IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate?
The IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate (CID 58727223) is 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate?
The canonical SMILES for 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate is O=C(OCCSC1=NCc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate?
The InChIKey is WSQVMRXRAURJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c18-14-7-5-12(6-8-14)17(20)21-9-10-22-16-15-4-2-1-3-13(15)11-19-16/h1-8H,9-11H2.
What are the key properties of 2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate?
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate has a molecular weight of 331.82 g/mol, XLogP of 4.19, 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 4-chlorobenzoate is sourced from PubChem (CID 58727223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).