4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione

C12H13NO4S — CID 2815225

IUPAC4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione
SMILESCOc1ccc(N2C(=O)CSCC2=O)cc1OC
InChIInChI=1S/C12H13NO4S/c1-16-9-4-3-8(5-10(9)17-2)13-11(14)6-18-7-12(13)15/h3-5H,6-7H2,1-2H3
InChIKeyBTTMLVBPDCEJPG-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.31
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione

4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione (PubChem CID 2815225) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione
PubChem CID2815225
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione
SMILESCOc1ccc(N2C(=O)CSCC2=O)cc1OC
InChIInChI=1S/C12H13NO4S/c1-16-9-4-3-8(5-10(9)17-2)13-11(14)6-18-7-12(13)15/h3-5H,6-7H2,1-2H3
InChIKeyBTTMLVBPDCEJPG-UHFFFAOYSA-N
XLogP1.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione?
The IUPAC name of 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione (CID 2815225) is 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione is COc1ccc(N2C(=O)CSCC2=O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione?
The InChIKey is BTTMLVBPDCEJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-16-9-4-3-8(5-10(9)17-2)13-11(14)6-18-7-12(13)15/h3-5H,6-7H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione?
4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione has a molecular weight of 267.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione is sourced from PubChem (CID 2815225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).