(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione

C11H13NO4S — CID 90741488

IUPAC(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione
SMILESCCOC(=S)On1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C11H13NO4S/c1-2-15-11(17)16-12-9(13)7-5-3-4-6-8(7)10(12)14/h3,5,13-14H,2,4,6H2,1H3
InChIKeySAPFLMNIKIVUCP-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.61
Rot. Bonds2

About (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione

(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione (PubChem CID 90741488) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione.

Molecular Properties

Compound Name(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione
PubChem CID90741488
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione
SMILESCCOC(=S)On1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C11H13NO4S/c1-2-15-11(17)16-12-9(13)7-5-3-4-6-8(7)10(12)14/h3,5,13-14H,2,4,6H2,1H3
InChIKeySAPFLMNIKIVUCP-UHFFFAOYSA-N
XLogP1.61
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione?
The IUPAC name of (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione (CID 90741488) is (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione.
What is the SMILES notation for (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione?
The canonical SMILES for (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione is CCOC(=S)On1c(O)c2c(c1O)CCC=C2.
What is the InChIKey of (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione?
The InChIKey is SAPFLMNIKIVUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-15-11(17)16-12-9(13)7-5-3-4-6-8(7)10(12)14/h3,5,13-14H,2,4,6H2,1H3.
What are the key properties of (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione?
(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione has a molecular weight of 255.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione is sourced from PubChem (CID 90741488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).