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

C12H13F3N2O3S — CID 122141662

IUPAC2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCC(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)
InChIKeyPKPRQIFJGAFOAH-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.26
Rot. Bonds4

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

2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (PubChem CID 122141662) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
PubChem CID122141662
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCC(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)
InChIKeyPKPRQIFJGAFOAH-UHFFFAOYSA-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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Related Compounds

(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 95326613
(2S)-N-(ethylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 94214694
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 66346878
(2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 33227309
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78760732
N-(methylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 47449275
2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 66356400
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 51468554
(2S)-2-(3-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 95318510
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 32709495
(2R)-2-[[(1S)-1-thiophen-2-ylethyl]amino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 124625732
2-[3-(trifluoromethyl)phenyl]sulfanylpropanehydrazide
CID 63580292

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The IUPAC name of 2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (CID 122141662) is 2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.
What is the SMILES notation for 2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The canonical SMILES for 2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is CC(Sc1cccc(O)c1)C(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The InChIKey is PKPRQIFJGAFOAH-UHFFFAOYSA-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).
What are the key properties of 2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
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 2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is sourced from PubChem (CID 122141662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).