ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate

C12H15NO2S2 — CID 15755194

IUPACethyl 2-(phenylmethoxycarbonylamino)ethanedithioate
SMILESCCSC(=S)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO2S2/c1-2-17-11(16)8-13-12(14)15-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
InChIKeyZWEOVDVYQGPHDF-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.99
Rot. Bonds5

About ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate

ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate (PubChem CID 15755194) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate.

Molecular Properties

Compound Nameethyl 2-(phenylmethoxycarbonylamino)ethanedithioate
PubChem CID15755194
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Nameethyl 2-(phenylmethoxycarbonylamino)ethanedithioate
SMILESCCSC(=S)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO2S2/c1-2-17-11(16)8-13-12(14)15-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
InChIKeyZWEOVDVYQGPHDF-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate?
The IUPAC name of ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate (CID 15755194) is ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate.
What is the SMILES notation for ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate?
The canonical SMILES for ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate is CCSC(=S)CNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate?
The InChIKey is ZWEOVDVYQGPHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-17-11(16)8-13-12(14)15-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14).
What are the key properties of ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate?
ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate has a molecular weight of 269.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylmethoxycarbonylamino)ethanedithioate is sourced from PubChem (CID 15755194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).