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

C13H13FN2O3S2 — CID 118732995

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESO=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H13FN2O3S2/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(20)16-10-5-6-19-12(10)18/h1-4,10H,5-7H2,(H,15,17)(H,16,20)/t10-/m0/s1
InChIKeyJMUSIBCMQVQXBJ-JTQLQIEISA-N
MW328.39 g/mol
LogP1.69
Rot. Bonds4

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

[2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (PubChem CID 118732995) has the molecular formula C13H13FN2O3S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
PubChem CID118732995
Molecular FormulaC13H13FN2O3S2
Molecular Weight328.39 g/mol
Exact Mass328.04
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESO=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H13FN2O3S2/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(20)16-10-5-6-19-12(10)18/h1-4,10H,5-7H2,(H,15,17)(H,16,20)/t10-/m0/s1
InChIKeyJMUSIBCMQVQXBJ-JTQLQIEISA-N
XLogP1.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.69
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-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (CID 118732995) is [2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The InChIKey is JMUSIBCMQVQXBJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13FN2O3S2/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(20)16-10-5-6-19-12(10)18/h1-4,10H,5-7H2,(H,15,17)(H,16,20)/t10-/m0/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
[2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate has a molecular weight of 328.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is sourced from PubChem (CID 118732995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).