6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione

C11H11NO4S — CID 139667728

IUPAC6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione
SMILESCOCCSc1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C11H11NO4S/c1-15-4-5-17-7-2-3-9-8(6-7)10(13)16-11(14)12-9/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyXNRUQOHZDUQKDZ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.22
Rot. Bonds4

About 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione

6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione (PubChem CID 139667728) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione
PubChem CID139667728
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione
SMILESCOCCSc1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C11H11NO4S/c1-15-4-5-17-7-2-3-9-8(6-7)10(13)16-11(14)12-9/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyXNRUQOHZDUQKDZ-UHFFFAOYSA-N
XLogP1.22
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione (CID 139667728) is 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione is COCCSc1ccc2[nH]c(=O)oc(=O)c2c1.
What is the InChIKey of 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is XNRUQOHZDUQKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-15-4-5-17-7-2-3-9-8(6-7)10(13)16-11(14)12-9/h2-3,6H,4-5H2,1H3,(H,12,14).
What are the key properties of 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione?
6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 253.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 139667728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).