tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate

C15H19NO3S — CID 129205370

IUPACtert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
SMILESCCSc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C15H19NO3S/c1-5-20-11-6-7-12-10(8-11)9-16(13(12)17)14(18)19-15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyBPKFCODSOPSPND-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 129205370) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
PubChem CID129205370
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Nametert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
SMILESCCSc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C15H19NO3S/c1-5-20-11-6-7-12-10(8-11)9-16(13(12)17)14(18)19-15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyBPKFCODSOPSPND-UHFFFAOYSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate
CID 129257308
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate
CID 118351484
6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid
CID 129205286
ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate
CID 178110042
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
CID 67232440
tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 167136546
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate
CID 137435778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate (CID 129205370) is tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate is CCSc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is BPKFCODSOPSPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-5-20-11-6-7-12-10(8-11)9-16(13(12)17)14(18)19-15(2,3)4/h6-8H,5,9H2,1-4H3.
What are the key properties of tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 129205370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).