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

C17H26ClNO5S — CID 123250128

IUPAC9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
SMILESCl.NCc1ccccc1CSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C17H25NO5S.ClH/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;1H
InChIKeyJTHFFSNFIQALDX-UHFFFAOYSA-N
MW391.92 g/mol
LogP1.05
Rot. Bonds5

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

9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride (PubChem CID 123250128) has the molecular formula C17H26ClNO5S and a molecular weight of 391.92 g/mol. Its IUPAC name is 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride.

Molecular Properties

Compound Name9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
PubChem CID123250128
Molecular FormulaC17H26ClNO5S
Molecular Weight391.92 g/mol
Exact Mass391.12
IUPAC Name9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
SMILESCl.NCc1ccccc1CSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C17H25NO5S.ClH/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;1H
InChIKeyJTHFFSNFIQALDX-UHFFFAOYSA-N
XLogP1.05
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride with MolForge

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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;hydrochloride?
The IUPAC name of 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride (CID 123250128) is 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride.
What is the SMILES notation for 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
The canonical SMILES for 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride is Cl.NCc1ccccc1CSCC1OC2OCCCOC1C(O)C2O.
What is the InChIKey of 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
The InChIKey is JTHFFSNFIQALDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S.ClH/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;1H.
What are the key properties of 9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride has a molecular weight of 391.92 g/mol, XLogP of 1.05, 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;hydrochloride is sourced from PubChem (CID 123250128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).