(2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid

C12H12F3NO4S — CID 129365377

IUPAC(2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESCC(=O)Nc1ccc(SC[C@@](O)(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c1-7(17)16-8-2-4-9(5-3-8)21-6-11(20,10(18)19)12(13,14)15/h2-5,20H,6H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeySLGNBOVQBQPWHJ-LLVKDONJSA-N
MW323.29 g/mol
LogP2.12
Rot. Bonds5

About (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid

(2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid (PubChem CID 129365377) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid
PubChem CID129365377
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name(2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESCC(=O)Nc1ccc(SC[C@@](O)(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c1-7(17)16-8-2-4-9(5-3-8)21-6-11(20,10(18)19)12(13,14)15/h2-5,20H,6H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeySLGNBOVQBQPWHJ-LLVKDONJSA-N
XLogP2.12
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]acetamide
CID 162538856
N-[4-(2-hydroxyethylsulfanyl)phenyl]acetamide
CID 611088
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
N-[4-(2-sulfanylethylsulfanyl)phenyl]acetamide
CID 117033736
N-[4-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]acetamide
CID 102314427
potassium 2-(4-acetamidophenyl)sulfanylacetate
CID 23700024
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
N-[4-(3-amino-3-methylbutyl)sulfanylphenyl]acetamide
CID 117032830
2-(4-acetamidophenyl)sulfanylethyl acetate
CID 71349184
N-(4-acetamidophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23889516
N-[4-(2-amino-3,3-dimethylbutyl)sulfanylphenyl]acetamide
CID 64649554
2-(4-acetamidophenyl)sulfanyl-N-(4-tert-butylphenyl)acetamide
CID 40604506

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid (CID 129365377) is (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid is CC(=O)Nc1ccc(SC[C@@](O)(C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid?
The InChIKey is SLGNBOVQBQPWHJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-7(17)16-8-2-4-9(5-3-8)21-6-11(20,10(18)19)12(13,14)15/h2-5,20H,6H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid?
(2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid has a molecular weight of 323.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-acetamidophenyl)sulfanylmethyl]-3,3,3-trifluoro-2-hydroxypropanoic acid is sourced from PubChem (CID 129365377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).