2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate

C13H16F5NO2S — CID 163574230

IUPAC2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESC=CC(C)(C)OC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1N
InChIInChI=1S/C13H16F5NO2S/c1-4-13(2,3)21-12(20)8-9-7-10(5-6-11(9)19)22(14,15,16,17)18/h4-7H,1,8,19H2,2-3H3
InChIKeyGCAPTUOCCJLFKP-UHFFFAOYSA-N
MW345.33 g/mol
LogP4.98
Rot. Bonds5

About 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate

2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate (PubChem CID 163574230) has the molecular formula C13H16F5NO2S and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
PubChem CID163574230
Molecular FormulaC13H16F5NO2S
Molecular Weight345.33 g/mol
Exact Mass345.08
IUPAC Name2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESC=CC(C)(C)OC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1N
InChIInChI=1S/C13H16F5NO2S/c1-4-13(2,3)21-12(20)8-9-7-10(5-6-11(9)19)22(14,15,16,17)18/h4-7H,1,8,19H2,2-3H3
InChIKeyGCAPTUOCCJLFKP-UHFFFAOYSA-N
XLogP4.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
CID 53342667
methyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 84657776
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
ethyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 118437547
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
ethyl 2-[2-(2-methylbut-3-en-2-yloxy)phenyl]acetate
CID 139576190
O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate
CID 141365232
butyl 2-(2-amino-5-methylphenyl)acetate
CID 99991630
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
4-tert-butyl-2-prop-2-enylaniline
CID 18363647
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 102467002

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The IUPAC name of 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate (CID 163574230) is 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The canonical SMILES for 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate is C=CC(C)(C)OC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1N.
What is the InChIKey of 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The InChIKey is GCAPTUOCCJLFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO2S/c1-4-13(2,3)21-12(20)8-9-7-10(5-6-11(9)19)22(14,15,16,17)18/h4-7H,1,8,19H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate has a molecular weight of 345.33 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate is sourced from PubChem (CID 163574230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).