2-methylsulfonylsulfanylethyl N-phenylcarbamate

C10H13NO4S2 — CID 118730363

IUPAC2-methylsulfonylsulfanylethyl N-phenylcarbamate
SMILESCS(=O)(=O)SCCOC(=O)Nc1ccccc1
InChIInChI=1S/C10H13NO4S2/c1-17(13,14)16-8-7-15-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
InChIKeyJEYKLRWDRZBDKS-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.93
Rot. Bonds5

About 2-methylsulfonylsulfanylethyl N-phenylcarbamate

2-methylsulfonylsulfanylethyl N-phenylcarbamate (PubChem CID 118730363) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-methylsulfonylsulfanylethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-methylsulfonylsulfanylethyl N-phenylcarbamate
PubChem CID118730363
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-methylsulfonylsulfanylethyl N-phenylcarbamate
SMILESCS(=O)(=O)SCCOC(=O)Nc1ccccc1
InChIInChI=1S/C10H13NO4S2/c1-17(13,14)16-8-7-15-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
InChIKeyJEYKLRWDRZBDKS-UHFFFAOYSA-N
XLogP1.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methylsulfonylsulfanylethyl N-phenylcarbamate?
The IUPAC name of 2-methylsulfonylsulfanylethyl N-phenylcarbamate (CID 118730363) is 2-methylsulfonylsulfanylethyl N-phenylcarbamate.
What is the SMILES notation for 2-methylsulfonylsulfanylethyl N-phenylcarbamate?
The canonical SMILES for 2-methylsulfonylsulfanylethyl N-phenylcarbamate is CS(=O)(=O)SCCOC(=O)Nc1ccccc1.
What is the InChIKey of 2-methylsulfonylsulfanylethyl N-phenylcarbamate?
The InChIKey is JEYKLRWDRZBDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c1-17(13,14)16-8-7-15-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12).
What are the key properties of 2-methylsulfonylsulfanylethyl N-phenylcarbamate?
2-methylsulfonylsulfanylethyl N-phenylcarbamate has a molecular weight of 275.35 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylsulfanylethyl N-phenylcarbamate is sourced from PubChem (CID 118730363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).