2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate

C17H13Cl2NO2S — CID 58726922

IUPAC2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2NO2S/c18-12-5-6-14(15(19)9-12)17(21)22-7-8-23-16-13-4-2-1-3-11(13)10-20-16/h1-6,9H,7-8,10H2
InChIKeyYURHLIVCMRRHMS-UHFFFAOYSA-N
MW366.27 g/mol
LogP4.84
Rot. Bonds4

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

2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate (PubChem CID 58726922) has the molecular formula C17H13Cl2NO2S and a molecular weight of 366.27 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate
PubChem CID58726922
Molecular FormulaC17H13Cl2NO2S
Molecular Weight366.27 g/mol
Exact Mass365.00
IUPAC Name2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate
SMILESO=C(OCCSC1=NCc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2NO2S/c18-12-5-6-14(15(19)9-12)17(21)22-7-8-23-16-13-4-2-1-3-11(13)10-20-16/h1-6,9H,7-8,10H2
InChIKeyYURHLIVCMRRHMS-UHFFFAOYSA-N
XLogP4.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 54.84
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 benzoate
CID 58726991
2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
CID 58727071
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate
CID 58727223
3-[4-(2,4-Dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid
CID 118075224
[2-(2,4-Dichlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 24341289
(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 2,4-dichlorobenzoate?
The IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate (CID 58726922) is 2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate?
The canonical SMILES for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate is O=C(OCCSC1=NCc2ccccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate?
The InChIKey is YURHLIVCMRRHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2S/c18-12-5-6-14(15(19)9-12)17(21)22-7-8-23-16-13-4-2-1-3-11(13)10-20-16/h1-6,9H,7-8,10H2.
What are the key properties of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate?
2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate has a molecular weight of 366.27 g/mol, XLogP of 4.84, 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 2,4-dichlorobenzoate is sourced from PubChem (CID 58726922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).