methyl N-[2-(methyldisulfanyl)ethyl]carbamate

C5H11NO2S2 — CID 130667028

IUPACmethyl N-[2-(methyldisulfanyl)ethyl]carbamate
SMILESCOC(=O)NCCSSC
InChIInChI=1S/C5H11NO2S2/c1-8-5(7)6-3-4-10-9-2/h3-4H2,1-2H3,(H,6,7)
InChIKeyACKASAJOMFMRGU-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.35
Rot. Bonds4

About methyl N-[2-(methyldisulfanyl)ethyl]carbamate

methyl N-[2-(methyldisulfanyl)ethyl]carbamate (PubChem CID 130667028) has the molecular formula C5H11NO2S2 and a molecular weight of 181.28 g/mol. Its IUPAC name is methyl N-[2-(methyldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(methyldisulfanyl)ethyl]carbamate
PubChem CID130667028
Molecular FormulaC5H11NO2S2
Molecular Weight181.28 g/mol
Exact Mass181.02
IUPAC Namemethyl N-[2-(methyldisulfanyl)ethyl]carbamate
SMILESCOC(=O)NCCSSC
InChIInChI=1S/C5H11NO2S2/c1-8-5(7)6-3-4-10-9-2/h3-4H2,1-2H3,(H,6,7)
InChIKeyACKASAJOMFMRGU-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[2-(methoxycarbonylamino)ethyldisulfanyl]ethyl]carbamate
CID 15730445
methyl N-(3-(methylsulfanyl)propyl)carbamate
CID 57939507
methyl N-[2-(methylsulfanyl)ethyl]carbamate
CID 57939529
2-Methoxycarbonylaminoethanethiol
CID 12702081
1,2-bis(sulfanyl)ethyl N-[1,2-bis(sulfanyl)ethyl]carbamate
CID 57302175
Ethyl 2-mercaptoethyl carbamate
CID 121269364
ethyl N-(2-sulfanylethyl)carbamate;hydrochloride
CID 73557515
ethyl N-(2-sulfanylethyl)carbamate
CID 12142620
1-(Disulfanyl)ethylcarbamic acid
CID 18006135
methyl N-[2-(methoxymethylsulfanyl)ethyl]carbamate
CID 19013155
propan-2-ylsulfanyl N-ethylcarbamate
CID 20400645
carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate
CID 20700602

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(methyldisulfanyl)ethyl]carbamate?
The IUPAC name of methyl N-[2-(methyldisulfanyl)ethyl]carbamate (CID 130667028) is methyl N-[2-(methyldisulfanyl)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(methyldisulfanyl)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(methyldisulfanyl)ethyl]carbamate is COC(=O)NCCSSC.
What is the InChIKey of methyl N-[2-(methyldisulfanyl)ethyl]carbamate?
The InChIKey is ACKASAJOMFMRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S2/c1-8-5(7)6-3-4-10-9-2/h3-4H2,1-2H3,(H,6,7).
What are the key properties of methyl N-[2-(methyldisulfanyl)ethyl]carbamate?
methyl N-[2-(methyldisulfanyl)ethyl]carbamate has a molecular weight of 181.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(methyldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 130667028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).