2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide

C12H15ClFNOS — CID 99824628

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNOS/c1-8(2)15-12(16)7-17-6-9-3-4-10(13)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyGSVZFDHNUZFLEB-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.24
Rot. Bonds5

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide (PubChem CID 99824628) has the molecular formula C12H15ClFNOS and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
PubChem CID99824628
Molecular FormulaC12H15ClFNOS
Molecular Weight275.78 g/mol
Exact Mass275.05
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNOS/c1-8(2)15-12(16)7-17-6-9-3-4-10(13)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyGSVZFDHNUZFLEB-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-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 100655140
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 100523985
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 133159996
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide
CID 133163121
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 100719936
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 134017055
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide (CID 99824628) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSCc1ccc(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The InChIKey is GSVZFDHNUZFLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNOS/c1-8(2)15-12(16)7-17-6-9-3-4-10(13)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
2-[(4-chloro-2-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-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 99824628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).