2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide

C13H18FNO2S — CID 71787178

IUPAC2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
SMILESCSCC(C)(O)CNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2S/c1-13(17,9-18-2)8-15-12(16)7-10-3-5-11(14)6-4-10/h3-6,17H,7-9H2,1-2H3,(H,15,16)
InChIKeyQKSGDKBMYITSOC-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.60
Rot. Bonds6

About 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide

2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide (PubChem CID 71787178) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
PubChem CID71787178
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
SMILESCSCC(C)(O)CNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2S/c1-13(17,9-18-2)8-15-12(16)7-10-3-5-11(14)6-4-10/h3-6,17H,7-9H2,1-2H3,(H,15,16)
InChIKeyQKSGDKBMYITSOC-UHFFFAOYSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2778760
S-Acetylthiorphan
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N-(2-cyclohexylsulfanylethyl)-2-phenylacetamide
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(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide
CID 44334432
2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid
CID 134152169
2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide
CID 2916268
N-Butyl-2-(4-fluorophenyl)acetamide
CID 25212374
2-phenyl-N-[2-(phenylmethylthio)ethyl]acetamide
CID 2284157
Aglaithioduline
CID 10470425
4-(Methylsulfanyl)-2-(2-phenylacetamido)butanoic acid
CID 13521047
2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid
CID 10221358
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoic acid
CID 6480966

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide (CID 71787178) is 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide is CSCC(C)(O)CNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The InChIKey is QKSGDKBMYITSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-13(17,9-18-2)8-15-12(16)7-10-3-5-11(14)6-4-10/h3-6,17H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide has a molecular weight of 271.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide is sourced from PubChem (CID 71787178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).