5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one

C17H18NO6PS — CID 142026651

IUPAC5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one
SMILESCSCCC1(N)OP(=O)(Oc2ccccc2)Oc2ccc(cc2)OC1=O
InChIInChI=1S/C17H18NO6PS/c1-26-12-11-17(18)16(19)21-13-7-9-15(10-8-13)23-25(20,24-17)22-14-5-3-2-4-6-14/h2-10H,11-12,18H2,1H3
InChIKeyKEHXFMJZWWQRMC-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.60
Rot. Bonds5

About 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one

5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one (PubChem CID 142026651) has the molecular formula C17H18NO6PS and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one.

Molecular Properties

Compound Name5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one
PubChem CID142026651
Molecular FormulaC17H18NO6PS
Molecular Weight395.37 g/mol
Exact Mass395.06
IUPAC Name5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one
SMILESCSCCC1(N)OP(=O)(Oc2ccccc2)Oc2ccc(cc2)OC1=O
InChIInChI=1S/C17H18NO6PS/c1-26-12-11-17(18)16(19)21-13-7-9-15(10-8-13)23-25(20,24-17)22-14-5-3-2-4-6-14/h2-10H,11-12,18H2,1H3
InChIKeyKEHXFMJZWWQRMC-UHFFFAOYSA-N
XLogP3.60
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one?
The IUPAC name of 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one (CID 142026651) is 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one.
What is the SMILES notation for 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one?
The canonical SMILES for 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one is CSCCC1(N)OP(=O)(Oc2ccccc2)Oc2ccc(cc2)OC1=O.
What is the InChIKey of 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one?
The InChIKey is KEHXFMJZWWQRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO6PS/c1-26-12-11-17(18)16(19)21-13-7-9-15(10-8-13)23-25(20,24-17)22-14-5-3-2-4-6-14/h2-10H,11-12,18H2,1H3.
What are the key properties of 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one?
5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one has a molecular weight of 395.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(2-methylsulfanylethyl)-3-oxo-3-phenoxy-2,4,7-trioxa-3λ5-phosphabicyclo[6.2.2]dodeca-1(10),8,11-trien-6-one is sourced from PubChem (CID 142026651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).