(3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate

C9H8F3NO2S — CID 139688338

IUPAC(3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate
SMILESCSc1c(N)cccc1OC(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-16-7-5(13)3-2-4-6(7)15-8(14)9(10,11)12/h2-4H,13H2,1H3
InChIKeyDKGLRWZIEGSENV-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.46
Rot. Bonds2

About (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate

(3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate (PubChem CID 139688338) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate
PubChem CID139688338
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name(3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate
SMILESCSc1c(N)cccc1OC(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-16-7-5(13)3-2-4-6(7)15-8(14)9(10,11)12/h2-4H,13H2,1H3
InChIKeyDKGLRWZIEGSENV-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate
CID 91694735
2-methylsulfanylbenzene-1,3-diamine;dihydrochloride
CID 19708062
3-(1,1-difluoroethyl)-2-methylsulfanylaniline
CID 172605652
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
(2,3-difluoro-4-hydroxyphenyl) 2,2,2-trifluoroacetate
CID 145086138
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
2-amino-6-(trifluoromethoxy)benzamide
CID 119018163
(3-amino-2-tert-butylphenyl) carbamate
CID 67424398
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate
CID 143233935

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate (CID 139688338) is (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate is CSc1c(N)cccc1OC(=O)C(F)(F)F.
What is the InChIKey of (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is DKGLRWZIEGSENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-16-7-5(13)3-2-4-6(7)15-8(14)9(10,11)12/h2-4H,13H2,1H3.
What are the key properties of (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
(3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 251.23 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 139688338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).