methyl N-(2-methylsulfanylethoxy)carbamate

C5H11NO3S — CID 130877598

IUPACmethyl N-(2-methylsulfanylethoxy)carbamate
SMILESCOC(=O)NOCCSC
InChIInChI=1S/C5H11NO3S/c1-8-5(7)6-9-3-4-10-2/h3-4H2,1-2H3,(H,6,7)
InChIKeyQKQUVBWHRNZSHX-UHFFFAOYSA-N
MW165.21 g/mol
LogP0.64
Rot. Bonds4

About methyl N-(2-methylsulfanylethoxy)carbamate

methyl N-(2-methylsulfanylethoxy)carbamate (PubChem CID 130877598) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is methyl N-(2-methylsulfanylethoxy)carbamate.

Molecular Properties

Compound Namemethyl N-(2-methylsulfanylethoxy)carbamate
PubChem CID130877598
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Namemethyl N-(2-methylsulfanylethoxy)carbamate
SMILESCOC(=O)NOCCSC
InChIInChI=1S/C5H11NO3S/c1-8-5(7)6-9-3-4-10-2/h3-4H2,1-2H3,(H,6,7)
InChIKeyQKQUVBWHRNZSHX-UHFFFAOYSA-N
XLogP0.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-methylsulfanylethoxy)carbamate?
The IUPAC name of methyl N-(2-methylsulfanylethoxy)carbamate (CID 130877598) is methyl N-(2-methylsulfanylethoxy)carbamate.
What is the SMILES notation for methyl N-(2-methylsulfanylethoxy)carbamate?
The canonical SMILES for methyl N-(2-methylsulfanylethoxy)carbamate is COC(=O)NOCCSC.
What is the InChIKey of methyl N-(2-methylsulfanylethoxy)carbamate?
The InChIKey is QKQUVBWHRNZSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-8-5(7)6-9-3-4-10-2/h3-4H2,1-2H3,(H,6,7).
What are the key properties of methyl N-(2-methylsulfanylethoxy)carbamate?
methyl N-(2-methylsulfanylethoxy)carbamate has a molecular weight of 165.21 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-methylsulfanylethoxy)carbamate is sourced from PubChem (CID 130877598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).