2-(disulfanyl)ethyl N-methylcarbamate

C4H9NO2S2 — CID 144923803

IUPAC2-(disulfanyl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCSS
InChIInChI=1S/C4H9NO2S2/c1-5-4(6)7-2-3-9-8/h8H,2-3H2,1H3,(H,5,6)
InChIKeyLZIRNJPEENVPEE-UHFFFAOYSA-N
MW167.25 g/mol
LogP0.92
Rot. Bonds3

About 2-(disulfanyl)ethyl N-methylcarbamate

2-(disulfanyl)ethyl N-methylcarbamate (PubChem CID 144923803) has the molecular formula C4H9NO2S2 and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-(disulfanyl)ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-(disulfanyl)ethyl N-methylcarbamate
PubChem CID144923803
Molecular FormulaC4H9NO2S2
Molecular Weight167.25 g/mol
Exact Mass167.01
IUPAC Name2-(disulfanyl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCSS
InChIInChI=1S/C4H9NO2S2/c1-5-4(6)7-2-3-9-8/h8H,2-3H2,1H3,(H,5,6)
InChIKeyLZIRNJPEENVPEE-UHFFFAOYSA-N
XLogP0.92
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate
CID 122630071
5-(methylcarbamoyloxy)pentyl N-methylcarbamate
CID 59800394
ethane;propyl N-methylcarbamate
CID 142560404
2-carbamimidoylsulfanylethyl N-methylcarbamate
CID 39388413
4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid
CID 59197785
3-(2-hydroxyethylsulfanyl)propyl N-methylcarbamate
CID 172550897
methylcarbamoyloxymethylsulfanylmethyl N-methylcarbamate
CID 175278368
5-hydroxypentyl N-methylcarbamate
CID 138694704
carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane
CID 162116381
iodomethyl N-methylcarbamate
CID 88927146
2-(methylcarbamoyloxy)ethyl 2,2,2-trifluoroacetate
CID 146363866
2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-methylcarbamate
CID 142392004

Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)ethyl N-methylcarbamate?
The IUPAC name of 2-(disulfanyl)ethyl N-methylcarbamate (CID 144923803) is 2-(disulfanyl)ethyl N-methylcarbamate.
What is the SMILES notation for 2-(disulfanyl)ethyl N-methylcarbamate?
The canonical SMILES for 2-(disulfanyl)ethyl N-methylcarbamate is CNC(=O)OCCSS.
What is the InChIKey of 2-(disulfanyl)ethyl N-methylcarbamate?
The InChIKey is LZIRNJPEENVPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S2/c1-5-4(6)7-2-3-9-8/h8H,2-3H2,1H3,(H,5,6).
What are the key properties of 2-(disulfanyl)ethyl N-methylcarbamate?
2-(disulfanyl)ethyl N-methylcarbamate has a molecular weight of 167.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)ethyl N-methylcarbamate is sourced from PubChem (CID 144923803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).