[4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C17H14F3NO3S — CID 9478432

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)12-7-5-11(6-8-12)9-24-16(23)13-3-1-2-4-14(13)25-10-15(21)22/h1-8H,9-10H2,(H2,21,22)
InChIKeyRKVJRWXERXIIHA-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.64
Rot. Bonds6

About [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 9478432) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID9478432
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)12-7-5-11(6-8-12)9-24-16(23)13-3-1-2-4-14(13)25-10-15(21)22/h1-8H,9-10H2,(H2,21,22)
InChIKeyRKVJRWXERXIIHA-UHFFFAOYSA-N
XLogP3.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55886538
(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638596
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 31352349
(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985620
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55443020
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55443130
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 9478432) is [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is NC(=O)CSc1ccccc1C(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is RKVJRWXERXIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c18-17(19,20)12-7-5-11(6-8-12)9-24-16(23)13-3-1-2-4-14(13)25-10-15(21)22/h1-8H,9-10H2,(H2,21,22).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 369.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 9478432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).