methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate

C6H13NO3S — CID 19013155

IUPACmethyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate
SMILESCOCSCCNC(=O)OC
InChIInChI=1S/C6H13NO3S/c1-9-5-11-4-3-7-6(8)10-2/h3-5H2,1-2H3,(H,7,8)
InChIKeyMASYLRJRRIGLCP-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.68
Rot. Bonds5

About methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate

methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate (PubChem CID 19013155) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate
PubChem CID19013155
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Namemethyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate
SMILESCOCSCCNC(=O)OC
InChIInChI=1S/C6H13NO3S/c1-9-5-11-4-3-7-6(8)10-2/h3-5H2,1-2H3,(H,7,8)
InChIKeyMASYLRJRRIGLCP-UHFFFAOYSA-N
XLogP0.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate?
The IUPAC name of methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate (CID 19013155) is methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate is COCSCCNC(=O)OC.
What is the InChIKey of methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate?
The InChIKey is MASYLRJRRIGLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-9-5-11-4-3-7-6(8)10-2/h3-5H2,1-2H3,(H,7,8).
What are the key properties of methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate?
methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate has a molecular weight of 179.24 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 19013155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).