2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate

C6H12N2O3S — CID 13374593

IUPAC2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCSC(=O)NC
InChIInChI=1S/C6H12N2O3S/c1-7-5(9)11-3-4-12-6(10)8-2/h3-4H2,1-2H3,(H,7,9)(H,8,10)
InChIKeyXPOVIOWMHFQZAO-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.41
Rot. Bonds3

About 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate

2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate (PubChem CID 13374593) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate
PubChem CID13374593
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCSC(=O)NC
InChIInChI=1S/C6H12N2O3S/c1-7-5(9)11-3-4-12-6(10)8-2/h3-4H2,1-2H3,(H,7,9)(H,8,10)
InChIKeyXPOVIOWMHFQZAO-UHFFFAOYSA-N
XLogP0.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate?
The IUPAC name of 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate (CID 13374593) is 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate.
What is the SMILES notation for 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate?
The canonical SMILES for 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate is CNC(=O)OCCSC(=O)NC.
What is the InChIKey of 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate?
The InChIKey is XPOVIOWMHFQZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-7-5(9)11-3-4-12-6(10)8-2/h3-4H2,1-2H3,(H,7,9)(H,8,10).
What are the key properties of 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate?
2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate has a molecular weight of 192.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate is sourced from PubChem (CID 13374593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).