3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane

C21H28O2S2 — CID 21053249

IUPAC3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane
SMILESc1ccc(C(OCC2CCC3SC3C2)OCC2CCC3SC3C2)cc1
InChIInChI=1S/C21H28O2S2/c1-2-4-16(5-3-1)21(22-12-14-6-8-17-19(10-14)24-17)23-13-15-7-9-18-20(11-15)25-18/h1-5,14-15,17-21H,6-13H2
InChIKeyOEXYMFUXVNSMIO-UHFFFAOYSA-N
MW376.59 g/mol
LogP5.29
Rot. Bonds7

About 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane

3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane (PubChem CID 21053249) has the molecular formula C21H28O2S2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane
PubChem CID21053249
Molecular FormulaC21H28O2S2
Molecular Weight376.59 g/mol
Exact Mass376.15
IUPAC Name3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane
SMILESc1ccc(C(OCC2CCC3SC3C2)OCC2CCC3SC3C2)cc1
InChIInChI=1S/C21H28O2S2/c1-2-4-16(5-3-1)21(22-12-14-6-8-17-19(10-14)24-17)23-13-15-7-9-18-20(11-15)25-18/h1-5,14-15,17-21H,6-13H2
InChIKeyOEXYMFUXVNSMIO-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane (CID 21053249) is 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane is c1ccc(C(OCC2CCC3SC3C2)OCC2CCC3SC3C2)cc1.
What is the InChIKey of 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane?
The InChIKey is OEXYMFUXVNSMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S2/c1-2-4-16(5-3-1)21(22-12-14-6-8-17-19(10-14)24-17)23-13-15-7-9-18-20(11-15)25-18/h1-5,14-15,17-21H,6-13H2.
What are the key properties of 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane?
3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane has a molecular weight of 376.59 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 21053249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).