tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate

C15H22ClNO2S — CID 116686908

IUPACtert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate
SMILESCC(N)C(SCC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C15H22ClNO2S/c1-10(17)14(11-7-5-6-8-12(11)16)20-9-13(18)19-15(2,3)4/h5-8,10,14H,9,17H2,1-4H3
InChIKeySUYFXYKTVUQOGR-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate

tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate (PubChem CID 116686908) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate
PubChem CID116686908
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Nametert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate
SMILESCC(N)C(SCC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C15H22ClNO2S/c1-10(17)14(11-7-5-6-8-12(11)16)20-9-13(18)19-15(2,3)4/h5-8,10,14H,9,17H2,1-4H3
InChIKeySUYFXYKTVUQOGR-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate (CID 116686908) is tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate is CC(N)C(SCC(=O)OC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate?
The InChIKey is SUYFXYKTVUQOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-10(17)14(11-7-5-6-8-12(11)16)20-9-13(18)19-15(2,3)4/h5-8,10,14H,9,17H2,1-4H3.
What are the key properties of tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate?
tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate has a molecular weight of 315.87 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate is sourced from PubChem (CID 116686908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).