(2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide

C14H16F3NO2S — CID 39547703

IUPAC(2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide
SMILESC[C@H](OCC(F)(F)F)C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C14H16F3NO2S/c1-9(20-8-14(15,16)17)13(19)18-11-6-7-21-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,18,19)/t9-,11-/m0/s1
InChIKeyXQCMZHIOMZYPAJ-ONGXEEELSA-N
MW319.35 g/mol
LogP3.31
Rot. Bonds4

About (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide

(2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 39547703) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID39547703
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name(2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide
SMILESC[C@H](OCC(F)(F)F)C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C14H16F3NO2S/c1-9(20-8-14(15,16)17)13(19)18-11-6-7-21-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,18,19)/t9-,11-/m0/s1
InChIKeyXQCMZHIOMZYPAJ-ONGXEEELSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide (CID 39547703) is (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide is C[C@H](OCC(F)(F)F)C(=O)N[C@H]1CCSc2ccccc21.
What is the InChIKey of (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is XQCMZHIOMZYPAJ-ONGXEEELSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-9(20-8-14(15,16)17)13(19)18-11-6-7-21-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,18,19)/t9-,11-/m0/s1.
What are the key properties of (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide?
(2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 319.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 39547703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).