2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate

C12H16ClNO4S2 — CID 2819469

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S2/c1-14-12(15)18-6-7-19-8-9-20(16,17)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyXZNYPFNVPZYXQJ-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.20
Rot. Bonds7

About 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate (PubChem CID 2819469) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate
PubChem CID2819469
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S2/c1-14-12(15)18-6-7-19-8-9-20(16,17)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyXZNYPFNVPZYXQJ-UHFFFAOYSA-N
XLogP2.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate (CID 2819469) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate is CNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate?
The InChIKey is XZNYPFNVPZYXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-14-12(15)18-6-7-19-8-9-20(16,17)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H,14,15).
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate has a molecular weight of 337.85 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-methylcarbamate is sourced from PubChem (CID 2819469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).