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

C8H18N2O3S3 — CID 20564656

IUPAC1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea
SMILESCCSCCSCCNC(=O)NS(C)(=O)=O
InChIInChI=1S/C8H18N2O3S3/c1-3-14-6-7-15-5-4-9-8(11)10-16(2,12)13/h3-7H2,1-2H3,(H2,9,10,11)
InChIKeyHGVMXYAZAYXRQS-UHFFFAOYSA-N
MW286.44 g/mol
LogP0.73
Rot. Bonds8

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

1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea (PubChem CID 20564656) has the molecular formula C8H18N2O3S3 and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea.

Molecular Properties

Compound Name1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea
PubChem CID20564656
Molecular FormulaC8H18N2O3S3
Molecular Weight286.44 g/mol
Exact Mass286.05
IUPAC Name1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea
SMILESCCSCCSCCNC(=O)NS(C)(=O)=O
InChIInChI=1S/C8H18N2O3S3/c1-3-14-6-7-15-5-4-9-8(11)10-16(2,12)13/h3-7H2,1-2H3,(H2,9,10,11)
InChIKeyHGVMXYAZAYXRQS-UHFFFAOYSA-N
XLogP0.73
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 50.73
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
N-[2-(Methanesulfonyl)ethyl]carbamimidic acid
CID 250253
N-(3,6-dithiaoctyl)-N'-methyl urea
CID 20564655
1-(2-Ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane
CID 57293728
2-(2-Propan-2-ylsulfanylethylsulfanyl)ethylurea
CID 59941915
1-Methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea
CID 59941917
1-[2-(2-Ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea
CID 59941931
1,3-Bis(4-methylsulfonylbutyl)-1-sulfanylurea
CID 87098580
2-Ethylsulfinylethylurea
CID 88801947
1-Ethyl-3-(2-methylsulfonylethyl)urea
CID 89278924
2-Propan-2-ylsulfonylethylurea
CID 140438129
3-Propylsulfonylpropylurea
CID 141052084

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea?
The IUPAC name of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea (CID 20564656) is 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea.
What is the SMILES notation for 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea?
The canonical SMILES for 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea is CCSCCSCCNC(=O)NS(C)(=O)=O.
What is the InChIKey of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea?
The InChIKey is HGVMXYAZAYXRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O3S3/c1-3-14-6-7-15-5-4-9-8(11)10-16(2,12)13/h3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea?
1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea has a molecular weight of 286.44 g/mol, XLogP of 0.73, 8 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-methylsulfonylurea is sourced from PubChem (CID 20564656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).