6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol

C20H21NO3S2 — CID 138502499

IUPAC6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol
SMILESOC(O)CCCCCOc1ccc(-n2c3ccsc3c3sccc32)cc1
InChIInChI=1S/C20H21NO3S2/c22-18(23)4-2-1-3-11-24-15-7-5-14(6-8-15)21-16-9-12-25-19(16)20-17(21)10-13-26-20/h5-10,12-13,18,22-23H,1-4,11H2
InChIKeyOBJKTRNNIRSYIB-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.16
Rot. Bonds8

About 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol

6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol (PubChem CID 138502499) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol.

Molecular Properties

Compound Name6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol
PubChem CID138502499
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol
SMILESOC(O)CCCCCOc1ccc(-n2c3ccsc3c3sccc32)cc1
InChIInChI=1S/C20H21NO3S2/c22-18(23)4-2-1-3-11-24-15-7-5-14(6-8-15)21-16-9-12-25-19(16)20-17(21)10-13-26-20/h5-10,12-13,18,22-23H,1-4,11H2
InChIKeyOBJKTRNNIRSYIB-UHFFFAOYSA-N
XLogP5.16
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol?
The IUPAC name of 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol (CID 138502499) is 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol.
What is the SMILES notation for 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol?
The canonical SMILES for 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol is OC(O)CCCCCOc1ccc(-n2c3ccsc3c3sccc32)cc1.
What is the InChIKey of 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol?
The InChIKey is OBJKTRNNIRSYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c22-18(23)4-2-1-3-11-24-15-7-5-14(6-8-15)21-16-9-12-25-19(16)20-17(21)10-13-26-20/h5-10,12-13,18,22-23H,1-4,11H2.
What are the key properties of 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol?
6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol has a molecular weight of 387.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol is sourced from PubChem (CID 138502499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).