2-phenyl-1,3-oxazolidine-3-carbodithioic acid

C10H11NOS2 — CID 21453988

IUPAC2-phenyl-1,3-oxazolidine-3-carbodithioic acid
SMILESS=C(S)N1CCOC1c1ccccc1
InChIInChI=1S/C10H11NOS2/c13-10(14)11-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
InChIKeyWDCCNPZJXJIKHY-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.23
Rot. Bonds1

About 2-phenyl-1,3-oxazolidine-3-carbodithioic acid

2-phenyl-1,3-oxazolidine-3-carbodithioic acid (PubChem CID 21453988) has the molecular formula C10H11NOS2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-phenyl-1,3-oxazolidine-3-carbodithioic acid.

Molecular Properties

Compound Name2-phenyl-1,3-oxazolidine-3-carbodithioic acid
PubChem CID21453988
Molecular FormulaC10H11NOS2
Molecular Weight225.34 g/mol
Exact Mass225.03
IUPAC Name2-phenyl-1,3-oxazolidine-3-carbodithioic acid
SMILESS=C(S)N1CCOC1c1ccccc1
InChIInChI=1S/C10H11NOS2/c13-10(14)11-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
InChIKeyWDCCNPZJXJIKHY-UHFFFAOYSA-N
XLogP2.23
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-oxazolidine-3-carbodithioic acid?
The IUPAC name of 2-phenyl-1,3-oxazolidine-3-carbodithioic acid (CID 21453988) is 2-phenyl-1,3-oxazolidine-3-carbodithioic acid.
What is the SMILES notation for 2-phenyl-1,3-oxazolidine-3-carbodithioic acid?
The canonical SMILES for 2-phenyl-1,3-oxazolidine-3-carbodithioic acid is S=C(S)N1CCOC1c1ccccc1.
What is the InChIKey of 2-phenyl-1,3-oxazolidine-3-carbodithioic acid?
The InChIKey is WDCCNPZJXJIKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS2/c13-10(14)11-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14).
What are the key properties of 2-phenyl-1,3-oxazolidine-3-carbodithioic acid?
2-phenyl-1,3-oxazolidine-3-carbodithioic acid has a molecular weight of 225.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-oxazolidine-3-carbodithioic acid is sourced from PubChem (CID 21453988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).