ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate

C6H12N2O4S2 — CID 87966888

IUPACethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate
SMILESCCOC(=O)NSSNC(=O)OCC
InChIInChI=1S/C6H12N2O4S2/c1-3-11-5(9)7-13-14-8-6(10)12-4-2/h3-4H2,1-2H3,(H,7,9)(H,8,10)
InChIKeyKFFBKUVDWGPYKS-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.69
Rot. Bonds5

About ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate

ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate (PubChem CID 87966888) has the molecular formula C6H12N2O4S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate
PubChem CID87966888
Molecular FormulaC6H12N2O4S2
Molecular Weight240.31 g/mol
Exact Mass240.02
IUPAC Nameethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate
SMILESCCOC(=O)NSSNC(=O)OCC
InChIInChI=1S/C6H12N2O4S2/c1-3-11-5(9)7-13-14-8-6(10)12-4-2/h3-4H2,1-2H3,(H,7,9)(H,8,10)
InChIKeyKFFBKUVDWGPYKS-UHFFFAOYSA-N
XLogP1.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate?
The IUPAC name of ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate (CID 87966888) is ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate.
What is the SMILES notation for ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate?
The canonical SMILES for ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate is CCOC(=O)NSSNC(=O)OCC.
What is the InChIKey of ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate?
The InChIKey is KFFBKUVDWGPYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S2/c1-3-11-5(9)7-13-14-8-6(10)12-4-2/h3-4H2,1-2H3,(H,7,9)(H,8,10).
What are the key properties of ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate?
ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate has a molecular weight of 240.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(ethoxycarbonylamino)disulfanyl]carbamate is sourced from PubChem (CID 87966888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).