carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane

C13H29N3O6S4 — CID 162116381

IUPACcarbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane
SMILESC1CS1.CN.CNC(=O)OCCS.CNC(=O)OCCSSC.O=C=O
InChIInChI=1S/C5H11NO2S2.C4H9NO2S.C2H4S.CH5N.CO2/c1-6-5(7)8-3-4-10-9-2;1-5-4(6)7-2-3-8;1-2-3-1;1-2;2-1-3/h3-4H2,1-2H3,(H,6,7);8H,2-3H2,1H3,(H,5,6);1-2H2;2H2,1H3;
InChIKeyZGUYMAJFJLJCEZ-UHFFFAOYSA-N
MW451.66 g/mol
LogP1.35
Rot. Bonds6

About carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane

carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane (PubChem CID 162116381) has the molecular formula C13H29N3O6S4 and a molecular weight of 451.66 g/mol. Its IUPAC name is carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane.

Molecular Properties

Compound Namecarbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane
PubChem CID162116381
Molecular FormulaC13H29N3O6S4
Molecular Weight451.66 g/mol
Exact Mass451.09
IUPAC Namecarbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane
SMILESC1CS1.CN.CNC(=O)OCCS.CNC(=O)OCCSSC.O=C=O
InChIInChI=1S/C5H11NO2S2.C4H9NO2S.C2H4S.CH5N.CO2/c1-6-5(7)8-3-4-10-9-2;1-5-4(6)7-2-3-8;1-2-3-1;1-2;2-1-3/h3-4H2,1-2H3,(H,6,7);8H,2-3H2,1H3,(H,5,6);1-2H2;2H2,1H3;
InChIKeyZGUYMAJFJLJCEZ-UHFFFAOYSA-N
XLogP1.35
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate
CID 122630071
2-(disulfanyl)ethyl N-methylcarbamate
CID 144923803
2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate
CID 145262173
2-(methyldisulfanyl)ethyl 2-methylpropanoate
CID 160539499
5-(methylcarbamoyloxy)pentyl N-methylcarbamate
CID 59800394
6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate
CID 169042160
ethane;propyl N-methylcarbamate
CID 142560404
2-carbamimidoylsulfanylethyl N-methylcarbamate
CID 39388413
2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate
CID 174110357
3-(2-hydroxyethylsulfanyl)propyl N-methylcarbamate
CID 172550897
methylcarbamoyloxymethylsulfanylmethyl N-methylcarbamate
CID 175278368
2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate
CID 19891100

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane?
The IUPAC name of carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane (CID 162116381) is carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane.
What is the SMILES notation for carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane?
The canonical SMILES for carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane is C1CS1.CN.CNC(=O)OCCS.CNC(=O)OCCSSC.O=C=O.
What is the InChIKey of carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane?
The InChIKey is ZGUYMAJFJLJCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S2.C4H9NO2S.C2H4S.CH5N.CO2/c1-6-5(7)8-3-4-10-9-2;1-5-4(6)7-2-3-8;1-2-3-1;1-2;2-1-3/h3-4H2,1-2H3,(H,6,7);8H,2-3H2,1H3,(H,5,6);1-2H2;2H2,1H3;.
What are the key properties of carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane?
carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane has a molecular weight of 451.66 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane is sourced from PubChem (CID 162116381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).