ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate

C11H14ClNO2S — CID 142126328

IUPACethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate
SMILESCCOC(=O)NCCc1ccc(S)cc1Cl
InChIInChI=1S/C11H14ClNO2S/c1-2-15-11(14)13-6-5-8-3-4-9(16)7-10(8)12/h3-4,7,16H,2,5-6H2,1H3,(H,13,14)
InChIKeyZNNYCNQKYFXMPI-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.92
Rot. Bonds4

About ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate

ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate (PubChem CID 142126328) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate
PubChem CID142126328
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Nameethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate
SMILESCCOC(=O)NCCc1ccc(S)cc1Cl
InChIInChI=1S/C11H14ClNO2S/c1-2-15-11(14)13-6-5-8-3-4-9(16)7-10(8)12/h3-4,7,16H,2,5-6H2,1H3,(H,13,14)
InChIKeyZNNYCNQKYFXMPI-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]acetate
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1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
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ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate (CID 142126328) is ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate is CCOC(=O)NCCc1ccc(S)cc1Cl.
What is the InChIKey of ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate?
The InChIKey is ZNNYCNQKYFXMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-2-15-11(14)13-6-5-8-3-4-9(16)7-10(8)12/h3-4,7,16H,2,5-6H2,1H3,(H,13,14).
What are the key properties of ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate?
ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate has a molecular weight of 259.76 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-chloro-4-sulfanylphenyl)ethyl]carbamate is sourced from PubChem (CID 142126328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).