2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate

C12H12F3NO2S — CID 64568394

IUPAC2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate
SMILESO=C(NC1CCSc2ccccc21)OCC(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)7-18-11(17)16-9-5-6-19-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,16,17)
InChIKeyMFGKXWNBNURGFL-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.51
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate

2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate (PubChem CID 64568394) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate
PubChem CID64568394
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate
SMILESO=C(NC1CCSc2ccccc21)OCC(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)7-18-11(17)16-9-5-6-19-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,16,17)
InChIKeyMFGKXWNBNURGFL-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 25572290
1-(3,4-Dihydro-2h-thiochromen-4-yl)-3-(2-fluoroethyl)urea
CID 274897
Carbamic acid, 9H-thioxanthen-9-yl-, 2,2,2-trifluoroethyl ester
CID 165351632
N-Boc-2-(2,2,2-Trifluoroethylthio)benzylamine
CID 22464496
[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamic acid
CID 156366377
2-(3,4-difluorophenyl)sulfanyl-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 18198271
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 24643568
N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 24708870
(2R)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 39547700
(2S)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 39547701
(2R)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 39547702
(2S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 39547703

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate (CID 64568394) is 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate is O=C(NC1CCSc2ccccc21)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The InChIKey is MFGKXWNBNURGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)7-18-11(17)16-9-5-6-19-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate?
2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate has a molecular weight of 291.29 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate is sourced from PubChem (CID 64568394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).