[2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate

C13H12Cl2N2O3S2 — CID 73356644

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESO=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O3S2/c14-7-1-2-9(8(15)5-7)16-11(18)6-22-13(21)17-10-3-4-20-12(10)19/h1-2,5,10H,3-4,6H2,(H,16,18)(H,17,21)/t10-/m0/s1
InChIKeyRKCRNIBBBGJTIW-JTQLQIEISA-N
MW379.29 g/mol
LogP2.86
Rot. Bonds4

About [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate

[2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (PubChem CID 73356644) has the molecular formula C13H12Cl2N2O3S2 and a molecular weight of 379.29 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
PubChem CID73356644
Molecular FormulaC13H12Cl2N2O3S2
Molecular Weight379.29 g/mol
Exact Mass377.97
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESO=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O3S2/c14-7-1-2-9(8(15)5-7)16-11(18)6-22-13(21)17-10-3-4-20-12(10)19/h1-2,5,10H,3-4,6H2,(H,16,18)(H,17,21)/t10-/m0/s1
InChIKeyRKCRNIBBBGJTIW-JTQLQIEISA-N
XLogP2.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (CID 73356644) is [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The InChIKey is RKCRNIBBBGJTIW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12Cl2N2O3S2/c14-7-1-2-9(8(15)5-7)16-11(18)6-22-13(21)17-10-3-4-20-12(10)19/h1-2,5,10H,3-4,6H2,(H,16,18)(H,17,21)/t10-/m0/s1.
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
[2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate has a molecular weight of 379.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is sourced from PubChem (CID 73356644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).