3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C15H17IN2O3S — CID 176674251

IUPAC3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCI)ccc3C2S)C(=O)N1
InChIInChI=1S/C15H17IN2O3S/c16-5-6-21-10-1-2-11-9(7-10)8-18(15(11)22)12-3-4-13(19)17-14(12)20/h1-2,7,12,15,22H,3-6,8H2,(H,17,19,20)
InChIKeyBALBEFOREVAOLE-UHFFFAOYSA-N
MW432.28 g/mol
LogP2.05
Rot. Bonds4

About 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674251) has the molecular formula C15H17IN2O3S and a molecular weight of 432.28 g/mol. Its IUPAC name is 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674251
Molecular FormulaC15H17IN2O3S
Molecular Weight432.28 g/mol
Exact Mass432.00
IUPAC Name3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCI)ccc3C2S)C(=O)N1
InChIInChI=1S/C15H17IN2O3S/c16-5-6-21-10-1-2-11-9(7-10)8-18(15(11)22)12-3-4-13(19)17-14(12)20/h1-2,7,12,15,22H,3-6,8H2,(H,17,19,20)
InChIKeyBALBEFOREVAOLE-UHFFFAOYSA-N
XLogP2.05
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2-chloroethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674228
3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674069
3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674891
3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 176674099
3-[5-[(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674735
3-[5-[[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674801
3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674763
3-[5-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674706
3-[5-[[4-(3,4-difluoro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674884
3-[5-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674566
3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674680
3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674559

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674251) is 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCI)ccc3C2S)C(=O)N1.
What is the InChIKey of 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BALBEFOREVAOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O3S/c16-5-6-21-10-1-2-11-9(7-10)8-18(15(11)22)12-3-4-13(19)17-14(12)20/h1-2,7,12,15,22H,3-6,8H2,(H,17,19,20).
What are the key properties of 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 432.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).