4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione

C11H9Cl2NO2S — CID 1478962

IUPAC4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione
SMILESO=C1CSCC(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NO2S/c12-8-2-1-7(3-9(8)13)4-14-10(15)5-17-6-11(14)16/h1-3H,4-6H2
InChIKeyUWAGEVXOAOVRQW-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.60
Rot. Bonds2

About 4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione

4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione (PubChem CID 1478962) has the molecular formula C11H9Cl2NO2S and a molecular weight of 290.17 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione
PubChem CID1478962
Molecular FormulaC11H9Cl2NO2S
Molecular Weight290.17 g/mol
Exact Mass288.97
IUPAC Name4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione
SMILESO=C1CSCC(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NO2S/c12-8-2-1-7(3-9(8)13)4-14-10(15)5-17-6-11(14)16/h1-3H,4-6H2
InChIKeyUWAGEVXOAOVRQW-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dichlorophenyl)methyl]thiomorpholine-3,5-dione?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione (CID 1478962) is 4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione is O=C1CSCC(=O)N1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione?
The InChIKey is UWAGEVXOAOVRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2S/c12-8-2-1-7(3-9(8)13)4-14-10(15)5-17-6-11(14)16/h1-3H,4-6H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione?
4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione has a molecular weight of 290.17 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]thiomorpholine-3,5-dione is sourced from PubChem (CID 1478962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).