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

C13H14N2O3S2 — CID 73345990

IUPAC(2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESO=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccccc1
InChIInChI=1S/C13H14N2O3S2/c16-11(14-9-4-2-1-3-5-9)8-20-13(19)15-10-6-7-18-12(10)17/h1-5,10H,6-8H2,(H,14,16)(H,15,19)/t10-/m0/s1
InChIKeyCNLKNUZDGZHGPP-JTQLQIEISA-N
MW310.40 g/mol
LogP1.55
Rot. Bonds4

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

(2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (PubChem CID 73345990) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
PubChem CID73345990
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name(2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESO=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccccc1
InChIInChI=1S/C13H14N2O3S2/c16-11(14-9-4-2-1-3-5-9)8-20-13(19)15-10-6-7-18-12(10)17/h1-5,10H,6-8H2,(H,14,16)(H,15,19)/t10-/m0/s1
InChIKeyCNLKNUZDGZHGPP-JTQLQIEISA-N
XLogP1.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.55
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-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The IUPAC name of (2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (CID 73345990) is (2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.
What is the SMILES notation for (2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The canonical SMILES for (2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The InChIKey is CNLKNUZDGZHGPP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O3S2/c16-11(14-9-4-2-1-3-5-9)8-20-13(19)15-10-6-7-18-12(10)17/h1-5,10H,6-8H2,(H,14,16)(H,15,19)/t10-/m0/s1.
What are the key properties of (2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
(2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate has a molecular weight of 310.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is sourced from PubChem (CID 73345990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).