9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

C17H25NO5S — CID 58196327

IUPAC9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESNCc1ccccc1CSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C17H25NO5S/c18-8-11-4-1-2-5-12(11)9-24-10-13-16-14(19)15(20)17(23-13)22-7-3-6-21-16/h1-2,4-5,13-17,19-20H,3,6-10,18H2
InChIKeyJVKMLDUCMODIHV-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.63
Rot. Bonds5

About 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 58196327) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID58196327
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESNCc1ccccc1CSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C17H25NO5S/c18-8-11-4-1-2-5-12(11)9-24-10-13-16-14(19)15(20)17(23-13)22-7-3-6-21-16/h1-2,4-5,13-17,19-20H,3,6-10,18H2
InChIKeyJVKMLDUCMODIHV-UHFFFAOYSA-N
XLogP0.63
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 58196327) is 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is NCc1ccccc1CSCC1OC2OCCCOC1C(O)C2O.
What is the InChIKey of 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is JVKMLDUCMODIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c18-8-11-4-1-2-5-12(11)9-24-10-13-16-14(19)15(20)17(23-13)22-7-3-6-21-16/h1-2,4-5,13-17,19-20H,3,6-10,18H2.
What are the key properties of 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 355.46 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 58196327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).