2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol

C14H15NO2S — CID 54483379

IUPAC2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCS)-c1ccccc1CC2
InChIInChI=1S/C14H15NO2S/c16-13-11-6-5-9-3-1-2-4-10(9)12(11)14(17)15(13)7-8-18/h1-4,16-18H,5-8H2
InChIKeyXQOYXJOQKQGIOV-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.59
Rot. Bonds2

About 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol

2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol (PubChem CID 54483379) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
PubChem CID54483379
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCS)-c1ccccc1CC2
InChIInChI=1S/C14H15NO2S/c16-13-11-6-5-9-3-1-2-4-10(9)12(11)14(17)15(13)7-8-18/h1-4,16-18H,5-8H2
InChIKeyXQOYXJOQKQGIOV-UHFFFAOYSA-N
XLogP2.59
TPSA45.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57313596
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
2-(2,2,2-Trifluoroethyl)-5-(trifluoromethyl)isoindole-1,3-diol
CID 90867000
2-(2-Fluoro-1-phenylethyl)isoindole-1,3-diol
CID 123886213
2-Methyl-2H-isoindole-1,3-diol
CID 11480341
2-Phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842417
2-[4-(4-Benzylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53659326
2-(2-Sulfanylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53803150
3-Ethenyl-1-ethyl-4-phenylpyrrole-2,5-diol
CID 53913084
2-Phenyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 53919127
4-Benzyl-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-1-carbonitrile
CID 53924827
2-(2-Aminoethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 53973296

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The IUPAC name of 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol (CID 54483379) is 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol.
What is the SMILES notation for 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The canonical SMILES for 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol is Oc1c2c(c(O)n1CCS)-c1ccccc1CC2.
What is the InChIKey of 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The InChIKey is XQOYXJOQKQGIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-13-11-6-5-9-3-1-2-4-10(9)12(11)14(17)15(13)7-8-18/h1-4,16-18H,5-8H2.
What are the key properties of 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol has a molecular weight of 261.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol is sourced from PubChem (CID 54483379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).