ethyl 2-(phenylmethoxycarbonylamino)propanedithioate

C13H17NO2S2 — CID 15177339

IUPACethyl 2-(phenylmethoxycarbonylamino)propanedithioate
SMILESCCSC(=S)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO2S2/c1-3-18-12(17)10(2)14-13(15)16-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,15)
InChIKeyONYHAPYQFOLFKS-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.38
Rot. Bonds5

About ethyl 2-(phenylmethoxycarbonylamino)propanedithioate

ethyl 2-(phenylmethoxycarbonylamino)propanedithioate (PubChem CID 15177339) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is ethyl 2-(phenylmethoxycarbonylamino)propanedithioate.

Molecular Properties

Compound Nameethyl 2-(phenylmethoxycarbonylamino)propanedithioate
PubChem CID15177339
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Nameethyl 2-(phenylmethoxycarbonylamino)propanedithioate
SMILESCCSC(=S)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO2S2/c1-3-18-12(17)10(2)14-13(15)16-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,15)
InChIKeyONYHAPYQFOLFKS-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.38
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)propanedithioate?
The IUPAC name of ethyl 2-(phenylmethoxycarbonylamino)propanedithioate (CID 15177339) is ethyl 2-(phenylmethoxycarbonylamino)propanedithioate.
What is the SMILES notation for ethyl 2-(phenylmethoxycarbonylamino)propanedithioate?
The canonical SMILES for ethyl 2-(phenylmethoxycarbonylamino)propanedithioate is CCSC(=S)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-(phenylmethoxycarbonylamino)propanedithioate?
The InChIKey is ONYHAPYQFOLFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-3-18-12(17)10(2)14-13(15)16-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(phenylmethoxycarbonylamino)propanedithioate?
ethyl 2-(phenylmethoxycarbonylamino)propanedithioate has a molecular weight of 283.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylmethoxycarbonylamino)propanedithioate is sourced from PubChem (CID 15177339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).