(2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

C12H13F3N2O3S — CID 124618194

IUPAC(2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESC[C@@H](Sc1cccc(O)c1)C(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c1-7(21-9-4-2-3-8(18)5-9)10(19)17-11(20)16-6-12(13,14)15/h2-5,7,18H,6H2,1H3,(H2,16,17,19,20)/t7-/m1/s1
InChIKeyPKPRQIFJGAFOAH-SSDOTTSWSA-N
MW322.31 g/mol
LogP2.26
Rot. Bonds4

About (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

(2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (PubChem CID 124618194) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
PubChem CID124618194
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name(2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESC[C@@H](Sc1cccc(O)c1)C(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c1-7(21-9-4-2-3-8(18)5-9)10(19)17-11(20)16-6-12(13,14)15/h2-5,7,18H,6H2,1H3,(H2,16,17,19,20)/t7-/m1/s1
InChIKeyPKPRQIFJGAFOAH-SSDOTTSWSA-N
XLogP2.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (CID 124618194) is (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is C[C@@H](Sc1cccc(O)c1)C(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The InChIKey is PKPRQIFJGAFOAH-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-7(21-9-4-2-3-8(18)5-9)10(19)17-11(20)16-6-12(13,14)15/h2-5,7,18H,6H2,1H3,(H2,16,17,19,20)/t7-/m1/s1.
What are the key properties of (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
(2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide has a molecular weight of 322.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is sourced from PubChem (CID 124618194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).