1-phenoxythianthrene

C18H12OS2 — CID 19906708

IUPAC1-phenoxythianthrene
SMILESc1ccc(Oc2cccc3c2Sc2ccccc2S3)cc1
InChIInChI=1S/C18H12OS2/c1-2-7-13(8-3-1)19-14-9-6-12-17-18(14)21-16-11-5-4-10-15(16)20-17/h1-12H
InChIKeyRVHLEZBKUAPZJL-UHFFFAOYSA-N
MW308.43 g/mol
LogP6.09
Rot. Bonds2

About 1-phenoxythianthrene

1-phenoxythianthrene (PubChem CID 19906708) has the molecular formula C18H12OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-phenoxythianthrene.

Molecular Properties

Compound Name1-phenoxythianthrene
PubChem CID19906708
Molecular FormulaC18H12OS2
Molecular Weight308.43 g/mol
Exact Mass308.03
IUPAC Name1-phenoxythianthrene
SMILESc1ccc(Oc2cccc3c2Sc2ccccc2S3)cc1
InChIInChI=1S/C18H12OS2/c1-2-7-13(8-3-1)19-14-9-6-12-17-18(14)21-16-11-5-4-10-15(16)20-17/h1-12H
InChIKeyRVHLEZBKUAPZJL-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.43
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenoxythianthrene?
The IUPAC name of 1-phenoxythianthrene (CID 19906708) is 1-phenoxythianthrene.
What is the SMILES notation for 1-phenoxythianthrene?
The canonical SMILES for 1-phenoxythianthrene is c1ccc(Oc2cccc3c2Sc2ccccc2S3)cc1.
What is the InChIKey of 1-phenoxythianthrene?
The InChIKey is RVHLEZBKUAPZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12OS2/c1-2-7-13(8-3-1)19-14-9-6-12-17-18(14)21-16-11-5-4-10-15(16)20-17/h1-12H.
What are the key properties of 1-phenoxythianthrene?
1-phenoxythianthrene has a molecular weight of 308.43 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxythianthrene is sourced from PubChem (CID 19906708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).