3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione

C19H13NO3S — CID 2801958

IUPAC3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione
SMILESCN1C(=O)c2cccc3cccc(c23)S12OC(=O)c1ccccc12
InChIInChI=1S/C19H13NO3S/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24(20)15-10-3-2-8-13(15)19(22)23-24/h2-11H,1H3
InChIKeyHESPMHBHPIHGQB-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.15
Rot. Bonds

About 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione

3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione (PubChem CID 2801958) has the molecular formula C19H13NO3S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione.

Molecular Properties

Compound Name3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione
PubChem CID2801958
Molecular FormulaC19H13NO3S
Molecular Weight335.38 g/mol
Exact Mass335.06
IUPAC Name3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione
SMILESCN1C(=O)c2cccc3cccc(c23)S12OC(=O)c1ccccc12
InChIInChI=1S/C19H13NO3S/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24(20)15-10-3-2-8-13(15)19(22)23-24/h2-11H,1H3
InChIKeyHESPMHBHPIHGQB-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione?
The IUPAC name of 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione (CID 2801958) is 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione.
What is the SMILES notation for 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione?
The canonical SMILES for 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione is CN1C(=O)c2cccc3cccc(c23)S12OC(=O)c1ccccc12.
What is the InChIKey of 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione?
The InChIKey is HESPMHBHPIHGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24(20)15-10-3-2-8-13(15)19(22)23-24/h2-11H,1H3.
What are the key properties of 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione?
3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione has a molecular weight of 335.38 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione is sourced from PubChem (CID 2801958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).