methyl 2-(methoxycarbonylamino)ethylsulfanylformate

C6H11NO4S — CID 132608322

IUPACmethyl 2-(methoxycarbonylamino)ethylsulfanylformate
SMILESCOC(=O)NCCSC(=O)OC
InChIInChI=1S/C6H11NO4S/c1-10-5(8)7-3-4-12-6(9)11-2/h3-4H2,1-2H3,(H,7,8)
InChIKeyNZPKNSQYAOHAOA-UHFFFAOYSA-N
MW193.22 g/mol
LogP0.84
Rot. Bonds3

About methyl 2-(methoxycarbonylamino)ethylsulfanylformate

methyl 2-(methoxycarbonylamino)ethylsulfanylformate (PubChem CID 132608322) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is methyl 2-(methoxycarbonylamino)ethylsulfanylformate.

Molecular Properties

Compound Namemethyl 2-(methoxycarbonylamino)ethylsulfanylformate
PubChem CID132608322
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Namemethyl 2-(methoxycarbonylamino)ethylsulfanylformate
SMILESCOC(=O)NCCSC(=O)OC
InChIInChI=1S/C6H11NO4S/c1-10-5(8)7-3-4-12-6(9)11-2/h3-4H2,1-2H3,(H,7,8)
InChIKeyNZPKNSQYAOHAOA-UHFFFAOYSA-N
XLogP0.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxycarbonylamino)ethylsulfanylformate?
The IUPAC name of methyl 2-(methoxycarbonylamino)ethylsulfanylformate (CID 132608322) is methyl 2-(methoxycarbonylamino)ethylsulfanylformate.
What is the SMILES notation for methyl 2-(methoxycarbonylamino)ethylsulfanylformate?
The canonical SMILES for methyl 2-(methoxycarbonylamino)ethylsulfanylformate is COC(=O)NCCSC(=O)OC.
What is the InChIKey of methyl 2-(methoxycarbonylamino)ethylsulfanylformate?
The InChIKey is NZPKNSQYAOHAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-10-5(8)7-3-4-12-6(9)11-2/h3-4H2,1-2H3,(H,7,8).
What are the key properties of methyl 2-(methoxycarbonylamino)ethylsulfanylformate?
methyl 2-(methoxycarbonylamino)ethylsulfanylformate has a molecular weight of 193.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxycarbonylamino)ethylsulfanylformate is sourced from PubChem (CID 132608322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).