1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid

C7H12F3NO2S — CID 130236304

IUPAC1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid
SMILESCCC(CSCC(F)(F)F)NC(=O)O
InChIInChI=1S/C7H12F3NO2S/c1-2-5(11-6(12)13)3-14-4-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyRTNDROUQLVRNGS-UHFFFAOYSA-N
MW231.24 g/mol
LogP2.33
Rot. Bonds5

About 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid

1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid (PubChem CID 130236304) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid
PubChem CID130236304
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid
SMILESCCC(CSCC(F)(F)F)NC(=O)O
InChIInChI=1S/C7H12F3NO2S/c1-2-5(11-6(12)13)3-14-4-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyRTNDROUQLVRNGS-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115899262
[(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid
CID 87493222
1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl carbamate
CID 151776554
tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate
CID 130261667
2-amino-3-(2,2,2-trifluoroethylsulfanyl)propanamide;hydrochloride
CID 130236337
[(2S)-1-hydroxy-3-methylsulfanylpropan-2-yl]carbamic acid
CID 87852620
N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311024
2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
CID 114899029
S-[2-(2-methylbutanoylamino)butyl] ethanethioate
CID 22091047
1-(2,2,2-trifluoroethylsulfanyl)propan-2-amine
CID 66219470
2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid
CID 107756073
S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen
CID 145328502

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid?
The IUPAC name of 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid (CID 130236304) is 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid?
The canonical SMILES for 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid is CCC(CSCC(F)(F)F)NC(=O)O.
What is the InChIKey of 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid?
The InChIKey is RTNDROUQLVRNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-2-5(11-6(12)13)3-14-4-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid?
1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid has a molecular weight of 231.24 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid is sourced from PubChem (CID 130236304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).