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

C13H17ClFNO2S — CID 3922575

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO2S/c1-18-7-3-6-16-13(17)9-19-8-10-11(14)4-2-5-12(10)15/h2,4-5H,3,6-9H2,1H3,(H,16,17)
InChIKeyNFWQULXCCFDBIK-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.87
Rot. Bonds8

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 3922575) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide
PubChem CID3922575
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO2S/c1-18-7-3-6-16-13(17)9-19-8-10-11(14)4-2-5-12(10)15/h2,4-5H,3,6-9H2,1H3,(H,16,17)
InChIKeyNFWQULXCCFDBIK-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide (CID 3922575) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is NFWQULXCCFDBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-18-7-3-6-16-13(17)9-19-8-10-11(14)4-2-5-12(10)15/h2,4-5H,3,6-9H2,1H3,(H,16,17).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 305.80 g/mol, XLogP of 2.87, 8 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-methoxypropyl)acetamide is sourced from PubChem (CID 3922575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).