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

C17H24ClNO5S — CID 59343171

IUPAC9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(CSCc3cccc(CNCl)c3)O2)C1O
InChIInChI=1S/C17H24ClNO5S/c18-19-8-11-3-1-4-12(7-11)9-25-10-13-16-14(20)15(21)17(24-13)23-6-2-5-22-16/h1,3-4,7,13-17,19-21H,2,5-6,8-10H2
InChIKeyDEOFDSAWBZQSBJ-UHFFFAOYSA-N
MW389.90 g/mol
LogP1.42
Rot. Bonds6

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

9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 59343171) has the molecular formula C17H24ClNO5S and a molecular weight of 389.90 g/mol. Its IUPAC name is 9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID59343171
Molecular FormulaC17H24ClNO5S
Molecular Weight389.90 g/mol
Exact Mass389.11
IUPAC Name9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(CSCc3cccc(CNCl)c3)O2)C1O
InChIInChI=1S/C17H24ClNO5S/c18-19-8-11-3-1-4-12(7-11)9-25-10-13-16-14(20)15(21)17(24-13)23-6-2-5-22-16/h1,3-4,7,13-17,19-21H,2,5-6,8-10H2
InChIKeyDEOFDSAWBZQSBJ-UHFFFAOYSA-N
XLogP1.42
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 59343171) is 9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is OC1C2OCCCOC(C(CSCc3cccc(CNCl)c3)O2)C1O.
What is the InChIKey of 9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is DEOFDSAWBZQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO5S/c18-19-8-11-3-1-4-12(7-11)9-25-10-13-16-14(20)15(21)17(24-13)23-6-2-5-22-16/h1,3-4,7,13-17,19-21H,2,5-6,8-10H2.
What are the key properties of 9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 389.90 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-[(chloroamino)methyl]phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 59343171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).