2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide

C14H19ClFNO2S — CID 2236434

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFNO2S/c1-2-19-8-4-7-17-14(18)10-20-9-11-12(15)5-3-6-13(11)16/h3,5-6H,2,4,7-10H2,1H3,(H,17,18)
InChIKeyFQTTZALUDLQFKY-UHFFFAOYSA-N
MW319.83 g/mol
LogP3.26
Rot. Bonds9

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide (PubChem CID 2236434) has the molecular formula C14H19ClFNO2S and a molecular weight of 319.83 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide
PubChem CID2236434
Molecular FormulaC14H19ClFNO2S
Molecular Weight319.83 g/mol
Exact Mass319.08
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFNO2S/c1-2-19-8-4-7-17-14(18)10-20-9-11-12(15)5-3-6-13(11)16/h3,5-6H,2,4,7-10H2,1H3,(H,17,18)
InChIKeyFQTTZALUDLQFKY-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.26
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-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide (CID 2236434) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide?
The InChIKey is FQTTZALUDLQFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2S/c1-2-19-8-4-7-17-14(18)10-20-9-11-12(15)5-3-6-13(11)16/h3,5-6H,2,4,7-10H2,1H3,(H,17,18).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide has a molecular weight of 319.83 g/mol, XLogP of 3.26, 9 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-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 2236434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).