N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide

C13H18FNOS — CID 28579550

IUPACN-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-13(2,3)15-12(16)9-17-8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyMTTBAVOMZHKZOA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.97
Rot. Bonds4

About N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide

N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 28579550) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
PubChem CID28579550
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameN-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-13(2,3)15-12(16)9-17-8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyMTTBAVOMZHKZOA-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62043499
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109835
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283509
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 43092403
2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28634214
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 132708392
2-benzylsulfanyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100733886
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-hydroxypentyl)acetamide
CID 107299863
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 81063431

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide (CID 28579550) is N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide is CC(C)(C)NC(=O)CSCc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
The InChIKey is MTTBAVOMZHKZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-13(2,3)15-12(16)9-17-8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 255.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 28579550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).