9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

C12H22ClNO5S — CID 59343183

IUPAC9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(CSCCCNCl)O2)C1O
InChIInChI=1S/C12H22ClNO5S/c13-14-3-1-6-20-7-8-11-9(15)10(16)12(19-8)18-5-2-4-17-11/h8-12,14-16H,1-7H2
InChIKeyLWXUOUMBLCEMDD-UHFFFAOYSA-N
MW327.83 g/mol
LogP0.11
Rot. Bonds6

About 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 59343183) has the molecular formula C12H22ClNO5S and a molecular weight of 327.83 g/mol. Its IUPAC name is 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID59343183
Molecular FormulaC12H22ClNO5S
Molecular Weight327.83 g/mol
Exact Mass327.09
IUPAC Name9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(CSCCCNCl)O2)C1O
InChIInChI=1S/C12H22ClNO5S/c13-14-3-1-6-20-7-8-11-9(15)10(16)12(19-8)18-5-2-4-17-11/h8-12,14-16H,1-7H2
InChIKeyLWXUOUMBLCEMDD-UHFFFAOYSA-N
XLogP0.11
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 59343183) is 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is OC1C2OCCCOC(C(CSCCCNCl)O2)C1O.
What is the InChIKey of 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is LWXUOUMBLCEMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO5S/c13-14-3-1-6-20-7-8-11-9(15)10(16)12(19-8)18-5-2-4-17-11/h8-12,14-16H,1-7H2.
What are the key properties of 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 327.83 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 59343183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).