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

C18H17NO2S — CID 58727071

IUPAC2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCSC2=NCc3ccccc32)c1
InChIInChI=1S/C18H17NO2S/c1-13-5-4-7-14(11-13)18(20)21-9-10-22-17-16-8-3-2-6-15(16)12-19-17/h2-8,11H,9-10,12H2,1H3
InChIKeyYFAPQBGRAYTTSB-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.85
Rot. Bonds4

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

2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate (PubChem CID 58727071) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
PubChem CID58727071
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCSC2=NCc3ccccc32)c1
InChIInChI=1S/C18H17NO2S/c1-13-5-4-7-14(11-13)18(20)21-9-10-22-17-16-8-3-2-6-15(16)12-19-17/h2-8,11H,9-10,12H2,1H3
InChIKeyYFAPQBGRAYTTSB-UHFFFAOYSA-N
XLogP3.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.85
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

Ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
CID 56929711
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
CID 58726867
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 2-methoxybenzoate
CID 58726870
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 2-bromobenzoate
CID 58727148
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-chlorobenzoate
CID 58727223
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate
CID 58727262
Ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate
CID 70855211

Frequently Asked Questions

What is the IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate?
The IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate (CID 58727071) is 2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate?
The canonical SMILES for 2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate is Cc1cccc(C(=O)OCCSC2=NCc3ccccc32)c1.
What is the InChIKey of 2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate?
The InChIKey is YFAPQBGRAYTTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-13-5-4-7-14(11-13)18(20)21-9-10-22-17-16-8-3-2-6-15(16)12-19-17/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate?
2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate has a molecular weight of 311.41 g/mol, XLogP of 3.85, 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 3-methylbenzoate is sourced from PubChem (CID 58727071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).