5-phenoxy-1,3-benzodioxole-2-thione

C13H8O3S — CID 86164143

IUPAC5-phenoxy-1,3-benzodioxole-2-thione
SMILESS=c1oc2ccc(Oc3ccccc3)cc2o1
InChIInChI=1S/C13H8O3S/c17-13-15-11-7-6-10(8-12(11)16-13)14-9-4-2-1-3-5-9/h1-8H
InChIKeyXBSZPZIRDUHIHD-UHFFFAOYSA-N
MW244.27 g/mol
LogP4.55
Rot. Bonds2

About 5-phenoxy-1,3-benzodioxole-2-thione

5-phenoxy-1,3-benzodioxole-2-thione (PubChem CID 86164143) has the molecular formula C13H8O3S and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-phenoxy-1,3-benzodioxole-2-thione.

Molecular Properties

Compound Name5-phenoxy-1,3-benzodioxole-2-thione
PubChem CID86164143
Molecular FormulaC13H8O3S
Molecular Weight244.27 g/mol
Exact Mass244.02
IUPAC Name5-phenoxy-1,3-benzodioxole-2-thione
SMILESS=c1oc2ccc(Oc3ccccc3)cc2o1
InChIInChI=1S/C13H8O3S/c17-13-15-11-7-6-10(8-12(11)16-13)14-9-4-2-1-3-5-9/h1-8H
InChIKeyXBSZPZIRDUHIHD-UHFFFAOYSA-N
XLogP4.55
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
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2-phenoxybenzo[c]chromen-6-one
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CID 159259752
CID 159259752
potassium phenoxybenzene
CID 19858586
iron;phenoxybenzene
CID 174434720
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
potassium;hydride;phenoxybenzene
CID 173391576
4-[3-(4-phenoxyphenyl)peroxyphenoxy]phenol
CID 142817698
oxolane;phenoxybenzene
CID 22620896
(4-phenoxyphenyl)-diphenylazanium
CID 163615593
4-(5-phenoxy-1-benzofuran-2-yl)cyclohexane-1-carbaldehyde
CID 143467914
oxophosphanium;phenoxybenzene
CID 161329594

Frequently Asked Questions

What is the IUPAC name of 5-phenoxy-1,3-benzodioxole-2-thione?
The IUPAC name of 5-phenoxy-1,3-benzodioxole-2-thione (CID 86164143) is 5-phenoxy-1,3-benzodioxole-2-thione.
What is the SMILES notation for 5-phenoxy-1,3-benzodioxole-2-thione?
The canonical SMILES for 5-phenoxy-1,3-benzodioxole-2-thione is S=c1oc2ccc(Oc3ccccc3)cc2o1.
What is the InChIKey of 5-phenoxy-1,3-benzodioxole-2-thione?
The InChIKey is XBSZPZIRDUHIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O3S/c17-13-15-11-7-6-10(8-12(11)16-13)14-9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-phenoxy-1,3-benzodioxole-2-thione?
5-phenoxy-1,3-benzodioxole-2-thione has a molecular weight of 244.27 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxy-1,3-benzodioxole-2-thione is sourced from PubChem (CID 86164143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).