3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione

C20H17NO3S — CID 11992885

IUPAC3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1OC(CNCc1ccccc1)CS2
InChIInChI=1S/C20H17NO3S/c22-17-15-8-4-5-9-16(15)20-19(18(17)23)24-14(12-25-20)11-21-10-13-6-2-1-3-7-13/h1-9,14,21H,10-12H2
InChIKeyDOVWESMPLXZISB-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.04
Rot. Bonds4

About 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione

3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione (PubChem CID 11992885) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione
PubChem CID11992885
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1OC(CNCc1ccccc1)CS2
InChIInChI=1S/C20H17NO3S/c22-17-15-8-4-5-9-16(15)20-19(18(17)23)24-14(12-25-20)11-21-10-13-6-2-1-3-7-13/h1-9,14,21H,10-12H2
InChIKeyDOVWESMPLXZISB-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione?
The IUPAC name of 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione (CID 11992885) is 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione.
What is the SMILES notation for 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione?
The canonical SMILES for 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione is O=C1C(=O)c2ccccc2C2=C1OC(CNCc1ccccc1)CS2.
What is the InChIKey of 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione?
The InChIKey is DOVWESMPLXZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-17-15-8-4-5-9-16(15)20-19(18(17)23)24-14(12-25-20)11-21-10-13-6-2-1-3-7-13/h1-9,14,21H,10-12H2.
What are the key properties of 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione?
3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione has a molecular weight of 351.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-2,3-dihydrobenzo[f][1,4]benzoxathiine-5,6-dione is sourced from PubChem (CID 11992885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).