N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide

C9H9ClFNOS — CID 2806035

IUPACN-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13)
InChIKeyLEROBRNYCQGXOJ-UHFFFAOYSA-N
MW233.69 g/mol
LogP2.78
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide (PubChem CID 2806035) has the molecular formula C9H9ClFNOS and a molecular weight of 233.69 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide
PubChem CID2806035
Molecular FormulaC9H9ClFNOS
Molecular Weight233.69 g/mol
Exact Mass233.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13)
InChIKeyLEROBRNYCQGXOJ-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide (CID 2806035) is N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide is CSCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide?
The InChIKey is LEROBRNYCQGXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide has a molecular weight of 233.69 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methylsulfanylacetamide is sourced from PubChem (CID 2806035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).