2-sulfanylideneethyl N-methylcarbamate

C4H7NO2S — CID 22381418

IUPAC2-sulfanylideneethyl N-methylcarbamate
SMILESCNC(=O)OCC=S
InChIInChI=1S/C4H7NO2S/c1-5-4(6)7-2-3-8/h3H,2H2,1H3,(H,5,6)
InChIKeyFCMPHFQFQXGEOQ-UHFFFAOYSA-N
MW133.17 g/mol
LogP0.34
Rot. Bonds2

About 2-sulfanylideneethyl N-methylcarbamate

2-sulfanylideneethyl N-methylcarbamate (PubChem CID 22381418) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is 2-sulfanylideneethyl N-methylcarbamate.

Molecular Properties

Compound Name2-sulfanylideneethyl N-methylcarbamate
PubChem CID22381418
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC Name2-sulfanylideneethyl N-methylcarbamate
SMILESCNC(=O)OCC=S
InChIInChI=1S/C4H7NO2S/c1-5-4(6)7-2-3-8/h3H,2H2,1H3,(H,5,6)
InChIKeyFCMPHFQFQXGEOQ-UHFFFAOYSA-N
XLogP0.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylideneethyl N-methylcarbamate?
The IUPAC name of 2-sulfanylideneethyl N-methylcarbamate (CID 22381418) is 2-sulfanylideneethyl N-methylcarbamate.
What is the SMILES notation for 2-sulfanylideneethyl N-methylcarbamate?
The canonical SMILES for 2-sulfanylideneethyl N-methylcarbamate is CNC(=O)OCC=S.
What is the InChIKey of 2-sulfanylideneethyl N-methylcarbamate?
The InChIKey is FCMPHFQFQXGEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c1-5-4(6)7-2-3-8/h3H,2H2,1H3,(H,5,6).
What are the key properties of 2-sulfanylideneethyl N-methylcarbamate?
2-sulfanylideneethyl N-methylcarbamate has a molecular weight of 133.17 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylideneethyl N-methylcarbamate is sourced from PubChem (CID 22381418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).