2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide

C11H13ClFNOS — CID 967664

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNOS/c1-2-14-11(15)7-16-6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyXVXXMLFSXXFGSL-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.85
Rot. Bonds5

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide (PubChem CID 967664) has the molecular formula C11H13ClFNOS and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide
PubChem CID967664
Molecular FormulaC11H13ClFNOS
Molecular Weight261.75 g/mol
Exact Mass261.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNOS/c1-2-14-11(15)7-16-6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyXVXXMLFSXXFGSL-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide (CID 967664) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide is CCNC(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide?
The InChIKey is XVXXMLFSXXFGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNOS/c1-2-14-11(15)7-16-6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide has a molecular weight of 261.75 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide is sourced from PubChem (CID 967664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).