2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide

C12H15ClFNOS — CID 838666

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNOS/c1-8(2)15-12(16)7-17-6-9-10(13)4-3-5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyWCSQGXJWNOJDRB-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.24
Rot. Bonds5

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide (PubChem CID 838666) has the molecular formula C12H15ClFNOS and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
PubChem CID838666
Molecular FormulaC12H15ClFNOS
Molecular Weight275.78 g/mol
Exact Mass275.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNOS/c1-8(2)15-12(16)7-17-6-9-10(13)4-3-5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyWCSQGXJWNOJDRB-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-6-fluorobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 961752
2-[(2-chlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 875617
N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-3-phenylpropanamide
CID 2210668
3-(2-chlorophenyl)-N-{2-[(4-methylbenzyl)thio]ethyl}acrylamide
CID 2251340
3-[(2-chlorobenzyl)thio]-N-cyclopentylpropanamide
CID 4615987
3-[(4-chlorobenzyl)thio]-N-cyclopentylpropanamide
CID 5215887
3-[(2-chlorobenzyl)thio]-N-cyclohexylpropanamide
CID 3379555
2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-methylacetamide
CID 848434
N-(tert-butyl)-2-[(2,6-dichlorobenzyl)sulfanyl]acetamide
CID 848217
2-[(2,6-dichlorobenzyl)thio]-N-methylacetamide
CID 894324
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 2217851
N-{2-[(2-chlorobenzyl)thio]ethyl}-3-phenylacrylamide
CID 2260062

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide (CID 838666) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The InChIKey is WCSQGXJWNOJDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNOS/c1-8(2)15-12(16)7-17-6-9-10(13)4-3-5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide has a molecular weight of 275.78 g/mol, XLogP of 3.24, 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-propan-2-ylacetamide is sourced from PubChem (CID 838666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).