3-chloro-1-phenoxy-9H-thioxanthene 10-oxide

C19H13ClO2S — CID 67781200

IUPAC3-chloro-1-phenoxy-9H-thioxanthene 10-oxide
SMILESO=S1c2ccccc2Cc2c(Oc3ccccc3)cc(Cl)cc21
InChIInChI=1S/C19H13ClO2S/c20-14-11-17(22-15-7-2-1-3-8-15)16-10-13-6-4-5-9-18(13)23(21)19(16)12-14/h1-9,11-12H,10H2
InChIKeyZVQJLWMEDBPDQC-UHFFFAOYSA-N
MW340.83 g/mol
LogP5.20
Rot. Bonds2

About 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide

3-chloro-1-phenoxy-9H-thioxanthene 10-oxide (PubChem CID 67781200) has the molecular formula C19H13ClO2S and a molecular weight of 340.83 g/mol. Its IUPAC name is 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide.

Molecular Properties

Compound Name3-chloro-1-phenoxy-9H-thioxanthene 10-oxide
PubChem CID67781200
Molecular FormulaC19H13ClO2S
Molecular Weight340.83 g/mol
Exact Mass340.03
IUPAC Name3-chloro-1-phenoxy-9H-thioxanthene 10-oxide
SMILESO=S1c2ccccc2Cc2c(Oc3ccccc3)cc(Cl)cc21
InChIInChI=1S/C19H13ClO2S/c20-14-11-17(22-15-7-2-1-3-8-15)16-10-13-6-4-5-9-18(13)23(21)19(16)12-14/h1-9,11-12H,10H2
InChIKeyZVQJLWMEDBPDQC-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.83
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide?
The IUPAC name of 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide (CID 67781200) is 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide.
What is the SMILES notation for 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide?
The canonical SMILES for 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide is O=S1c2ccccc2Cc2c(Oc3ccccc3)cc(Cl)cc21.
What is the InChIKey of 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide?
The InChIKey is ZVQJLWMEDBPDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO2S/c20-14-11-17(22-15-7-2-1-3-8-15)16-10-13-6-4-5-9-18(13)23(21)19(16)12-14/h1-9,11-12H,10H2.
What are the key properties of 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide?
3-chloro-1-phenoxy-9H-thioxanthene 10-oxide has a molecular weight of 340.83 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-phenoxy-9H-thioxanthene 10-oxide is sourced from PubChem (CID 67781200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).