2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide

C12H15ClFNO2S — CID 2217851

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNO2S/c1-17-6-5-15-12(16)8-18-7-9-10(13)3-2-4-11(9)14/h2-4H,5-8H2,1H3,(H,15,16)
InChIKeyYOJIITBMZHKKEL-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.47
Rot. Bonds7

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 2217851) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID2217851
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNO2S/c1-17-6-5-15-12(16)8-18-7-9-10(13)3-2-4-11(9)14/h2-4H,5-8H2,1H3,(H,15,16)
InChIKeyYOJIITBMZHKKEL-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide (CID 2217851) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is YOJIITBMZHKKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-17-6-5-15-12(16)8-18-7-9-10(13)3-2-4-11(9)14/h2-4H,5-8H2,1H3,(H,15,16).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 291.77 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2217851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).