methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate

C8H16N2O4S2 — CID 15730445

IUPACmethyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate
SMILESCOC(=O)NCCSSCCNC(=O)OC
InChIInChI=1S/C8H16N2O4S2/c1-13-7(11)9-3-5-15-16-6-4-10-8(12)14-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyQIZMTUIOULZKTJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.08
Rot. Bonds7

About methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate

methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate (PubChem CID 15730445) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate
PubChem CID15730445
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC Namemethyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate
SMILESCOC(=O)NCCSSCCNC(=O)OC
InChIInChI=1S/C8H16N2O4S2/c1-13-7(11)9-3-5-15-16-6-4-10-8(12)14-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyQIZMTUIOULZKTJ-UHFFFAOYSA-N
XLogP1.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate (CID 15730445) is methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate is COC(=O)NCCSSCCNC(=O)OC.
What is the InChIKey of methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate?
The InChIKey is QIZMTUIOULZKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c1-13-7(11)9-3-5-15-16-6-4-10-8(12)14-2/h3-6H2,1-2H3,(H,9,11)(H,10,12).
What are the key properties of methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate?
methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate has a molecular weight of 268.36 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 15730445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).