methyl N-(2-sulfanylethyl)carbamate

C4H9NO2S — CID 12702081

IUPACmethyl N-(2-sulfanylethyl)carbamate
SMILESCOC(=O)NCCS
InChIInChI=1S/C4H9NO2S/c1-7-4(6)5-2-3-8/h8H,2-3H2,1H3,(H,5,6)
InChIKeyTWMXAGZGOYZGSF-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.27
Rot. Bonds2

About methyl N-(2-sulfanylethyl)carbamate

methyl N-(2-sulfanylethyl)carbamate (PubChem CID 12702081) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is methyl N-(2-sulfanylethyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-sulfanylethyl)carbamate
PubChem CID12702081
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Namemethyl N-(2-sulfanylethyl)carbamate
SMILESCOC(=O)NCCS
InChIInChI=1S/C4H9NO2S/c1-7-4(6)5-2-3-8/h8H,2-3H2,1H3,(H,5,6)
InChIKeyTWMXAGZGOYZGSF-UHFFFAOYSA-N
XLogP0.27
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-sulfanylethyl)carbamate?
The IUPAC name of methyl N-(2-sulfanylethyl)carbamate (CID 12702081) is methyl N-(2-sulfanylethyl)carbamate.
What is the SMILES notation for methyl N-(2-sulfanylethyl)carbamate?
The canonical SMILES for methyl N-(2-sulfanylethyl)carbamate is COC(=O)NCCS.
What is the InChIKey of methyl N-(2-sulfanylethyl)carbamate?
The InChIKey is TWMXAGZGOYZGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c1-7-4(6)5-2-3-8/h8H,2-3H2,1H3,(H,5,6).
What are the key properties of methyl N-(2-sulfanylethyl)carbamate?
methyl N-(2-sulfanylethyl)carbamate has a molecular weight of 135.19 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 12702081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).