2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate

C16H12F3NO2S — CID 165351632

IUPAC2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate
SMILESO=C(NC1c2ccccc2Sc2ccccc21)OCC(F)(F)F
InChIInChI=1S/C16H12F3NO2S/c17-16(18,19)9-22-15(21)20-14-10-5-1-3-7-12(10)23-13-8-4-2-6-11(13)14/h1-8,14H,9H2,(H,20,21)
InChIKeyHIOYVZQVKONEBL-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.53
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate

2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate (PubChem CID 165351632) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate
PubChem CID165351632
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate
SMILESO=C(NC1c2ccccc2Sc2ccccc21)OCC(F)(F)F
InChIInChI=1S/C16H12F3NO2S/c17-16(18,19)9-22-15(21)20-14-10-5-1-3-7-12(10)23-13-8-4-2-6-11(13)14/h1-8,14H,9H2,(H,20,21)
InChIKeyHIOYVZQVKONEBL-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester
CID 3058243
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, butyl ester
CID 3058245
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 2-propynyl ester
CID 3058246
ethyl (2-chloro-9H-thioxanthen-9-yl)carbamate
CID 2921453
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate
CID 102469529
[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamic acid
CID 156366377
[7-(3-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamic acid
CID 156367339
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 16059525
tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 73228760
2-(3,4-difluorophenyl)sulfanyl-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 18198271
2-(3,4-difluorophenyl)sulfanyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 40042348
2-(3,4-difluorophenyl)sulfanyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 40042350

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate (CID 165351632) is 2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate is O=C(NC1c2ccccc2Sc2ccccc21)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate?
The InChIKey is HIOYVZQVKONEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c17-16(18,19)9-22-15(21)20-14-10-5-1-3-7-12(10)23-13-8-4-2-6-11(13)14/h1-8,14H,9H2,(H,20,21).
What are the key properties of 2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate?
2,2,2-trifluoroethyl N-(9H-thioxanthen-9-yl)carbamate has a molecular weight of 339.34 g/mol, XLogP of 4.53, 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-(9H-thioxanthen-9-yl)carbamate is sourced from PubChem (CID 165351632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).