1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea

C8H18N2O3S3 — CID 59941931

IUPAC1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea
SMILESCCSCCSCCNC(=O)NS(=O)OC
InChIInChI=1S/C8H18N2O3S3/c1-3-14-6-7-15-5-4-9-8(11)10-16(12)13-2/h3-7H2,1-2H3,(H2,9,10,11)
InChIKeyIMEJVUJQFQQIAD-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.00
Rot. Bonds9

About 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea

1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea (PubChem CID 59941931) has the molecular formula C8H18N2O3S3 and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea.

Molecular Properties

Compound Name1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea
PubChem CID59941931
Molecular FormulaC8H18N2O3S3
Molecular Weight286.44 g/mol
Exact Mass286.05
IUPAC Name1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea
SMILESCCSCCSCCNC(=O)NS(=O)OC
InChIInChI=1S/C8H18N2O3S3/c1-3-14-6-7-15-5-4-9-8(11)10-16(12)13-2/h3-7H2,1-2H3,(H2,9,10,11)
InChIKeyIMEJVUJQFQQIAD-UHFFFAOYSA-N
XLogP1.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-((2-(Ethylthio)ethyl)thio)ethyl)urea
CID 3024161
1,3-Bis(2-propylsulfanylethyl)urea
CID 300590
N-(3,6-dithiaoctyl)-N'-methyl urea
CID 20564655
1-[2-(2-Ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea
CID 20564656
2-(2-Methylsulfanylethylsulfanyl)ethylurea
CID 20564663
1-(2-Ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane
CID 57293728
2-(2-Propan-2-ylsulfanylethylsulfanyl)ethylurea
CID 59941915
2-(2-Methyl-2-methylsulfanylpropyl)sulfanylethylurea
CID 59941916
1-Methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea
CID 59941917
1-Methyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea
CID 59941920
2-(2-Propylsulfanylethylsulfanyl)ethylurea
CID 59941923
2-(3-Ethylsulfanylbutan-2-ylsulfanyl)ethylurea
CID 59941932

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea?
The IUPAC name of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea (CID 59941931) is 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea.
What is the SMILES notation for 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea?
The canonical SMILES for 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea is CCSCCSCCNC(=O)NS(=O)OC.
What is the InChIKey of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea?
The InChIKey is IMEJVUJQFQQIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O3S3/c1-3-14-6-7-15-5-4-9-8(11)10-16(12)13-2/h3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea?
1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea has a molecular weight of 286.44 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea is sourced from PubChem (CID 59941931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).