(3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H19NO3S — CID 106246353

IUPAC(3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCSCC(C)(O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H19NO3S/c1-13(17,8-18-2)7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-4,9-10,17H,5-8H2,1-2H3/t9-,10+,13?
InChIKeyIQQHLVKMYXICDO-HWYHXSKPSA-N
MW269.37 g/mol
LogP1.05
Rot. Bonds4

About (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 106246353) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID106246353
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCSCC(C)(O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H19NO3S/c1-13(17,8-18-2)7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-4,9-10,17H,5-8H2,1-2H3/t9-,10+,13?
InChIKeyIQQHLVKMYXICDO-HWYHXSKPSA-N
XLogP1.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 106246353) is (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CSCC(C)(O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IQQHLVKMYXICDO-HWYHXSKPSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(17,8-18-2)7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-4,9-10,17H,5-8H2,1-2H3/t9-,10+,13?.
What are the key properties of (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 269.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 106246353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).