2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate

C7H13NO3S2 — CID 122630071

IUPAC2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCSSCCC=O
InChIInChI=1S/C7H13NO3S2/c1-8-7(10)11-4-6-13-12-5-2-3-9/h3H,2,4-6H2,1H3,(H,8,10)
InChIKeyNXUVVDJDEKIJTL-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.31
Rot. Bonds7

About 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate

2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate (PubChem CID 122630071) has the molecular formula C7H13NO3S2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate
PubChem CID122630071
Molecular FormulaC7H13NO3S2
Molecular Weight223.32 g/mol
Exact Mass223.03
IUPAC Name2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCSSCCC=O
InChIInChI=1S/C7H13NO3S2/c1-8-7(10)11-4-6-13-12-5-2-3-9/h3H,2,4-6H2,1H3,(H,8,10)
InChIKeyNXUVVDJDEKIJTL-UHFFFAOYSA-N
XLogP1.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(disulfanyl)ethyl N-methylcarbamate
CID 144923803
2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate
CID 174110357
2-(3-oxopropyldisulfanyl)ethyl formate
CID 176677121
5-(methylcarbamoyloxy)pentyl N-methylcarbamate
CID 59800394
carbon dioxide;methanamine;2-(methyldisulfanyl)ethyl N-methylcarbamate;2-sulfanylethyl N-methylcarbamate;thiirane
CID 162116381
4-sulfanylidenebutyl N-methylcarbamate
CID 22381142
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
3-(2-hydroxyethylsulfanyl)propyl N-methylcarbamate
CID 172550897
2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate
CID 102048160
methylcarbamoyloxymethylsulfanylmethyl N-methylcarbamate
CID 175278368

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate?
The IUPAC name of 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate (CID 122630071) is 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate.
What is the SMILES notation for 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate?
The canonical SMILES for 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate is CNC(=O)OCCSSCCC=O.
What is the InChIKey of 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate?
The InChIKey is NXUVVDJDEKIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S2/c1-8-7(10)11-4-6-13-12-5-2-3-9/h3H,2,4-6H2,1H3,(H,8,10).
What are the key properties of 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate?
2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate has a molecular weight of 223.32 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate is sourced from PubChem (CID 122630071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).