2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C13H16F3NOS — CID 78765574

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1ccc(SC(C)C(=O)NCC(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NOS/c1-8-4-5-11(6-9(8)2)19-10(3)12(18)17-7-13(14,15)16/h4-6,10H,7H2,1-3H3,(H,17,18)
InChIKeyUFCWTVRGCBDHIK-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.46
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78765574) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78765574
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1ccc(SC(C)C(=O)NCC(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NOS/c1-8-4-5-11(6-9(8)2)19-10(3)12(18)17-7-13(14,15)16/h4-6,10H,7H2,1-3H3,(H,17,18)
InChIKeyUFCWTVRGCBDHIK-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 78765574) is 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is Cc1ccc(SC(C)C(=O)NCC(F)(F)F)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is UFCWTVRGCBDHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-8-4-5-11(6-9(8)2)19-10(3)12(18)17-7-13(14,15)16/h4-6,10H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 291.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78765574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).