N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide

C13H17ClFNOS — CID 99824619

IUPACN-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSCc1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNOS/c1-3-9(2)16-13(17)8-18-7-10-4-5-11(14)6-12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyXYVDJISCUAJOMC-VIFPVBQESA-N
MW289.80 g/mol
LogP3.63
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide

N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 99824619) has the molecular formula C13H17ClFNOS and a molecular weight of 289.80 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
PubChem CID99824619
Molecular FormulaC13H17ClFNOS
Molecular Weight289.80 g/mol
Exact Mass289.07
IUPAC NameN-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSCc1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNOS/c1-3-9(2)16-13(17)8-18-7-10-4-5-11(14)6-12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyXYVDJISCUAJOMC-VIFPVBQESA-N
XLogP3.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 133159996
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide
CID 133163121
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
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-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
N-butan-2-yl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 132667716
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132946899
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide (CID 99824619) is N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide is CC[C@H](C)NC(=O)CSCc1ccc(Cl)cc1F.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide?
The InChIKey is XYVDJISCUAJOMC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClFNOS/c1-3-9(2)16-13(17)8-18-7-10-4-5-11(14)6-12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide?
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 289.80 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 99824619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).