1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione

C14H15NO3S — CID 107750414

IUPAC1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione
SMILESCC1OCCC1Sc1ccc2c(c1)N(C)C(=O)C2=O
InChIInChI=1S/C14H15NO3S/c1-8-12(5-6-18-8)19-9-3-4-10-11(7-9)15(2)14(17)13(10)16/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyQPOZFEFBNDYWLF-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.12
Rot. Bonds2

About 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione

1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione (PubChem CID 107750414) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione.

Molecular Properties

Compound Name1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione
PubChem CID107750414
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione
SMILESCC1OCCC1Sc1ccc2c(c1)N(C)C(=O)C2=O
InChIInChI=1S/C14H15NO3S/c1-8-12(5-6-18-8)19-9-3-4-10-11(7-9)15(2)14(17)13(10)16/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyQPOZFEFBNDYWLF-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione?
The IUPAC name of 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione (CID 107750414) is 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione.
What is the SMILES notation for 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione?
The canonical SMILES for 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione is CC1OCCC1Sc1ccc2c(c1)N(C)C(=O)C2=O.
What is the InChIKey of 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione?
The InChIKey is QPOZFEFBNDYWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8-12(5-6-18-8)19-9-3-4-10-11(7-9)15(2)14(17)13(10)16/h3-4,7-8,12H,5-6H2,1-2H3.
What are the key properties of 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione?
1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione has a molecular weight of 277.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-methyloxolan-3-yl)sulfanylindole-2,3-dione is sourced from PubChem (CID 107750414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).