9H-thioxanthen-1-yl formate

C14H10O2S — CID 174830619

IUPAC9H-thioxanthen-1-yl formate
SMILESO=COc1cccc2c1Cc1ccccc1S2
InChIInChI=1S/C14H10O2S/c15-9-16-12-5-3-7-14-11(12)8-10-4-1-2-6-13(10)17-14/h1-7,9H,8H2
InChIKeyNZAUAYWMAOMMHZ-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.28
Rot. Bonds2

About 9H-thioxanthen-1-yl formate

9H-thioxanthen-1-yl formate (PubChem CID 174830619) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 9H-thioxanthen-1-yl formate.

Molecular Properties

Compound Name9H-thioxanthen-1-yl formate
PubChem CID174830619
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Name9H-thioxanthen-1-yl formate
SMILESO=COc1cccc2c1Cc1ccccc1S2
InChIInChI=1S/C14H10O2S/c15-9-16-12-5-3-7-14-11(12)8-10-4-1-2-6-13(10)17-14/h1-7,9H,8H2
InChIKeyNZAUAYWMAOMMHZ-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-thioxanthen-1-yl formate?
The IUPAC name of 9H-thioxanthen-1-yl formate (CID 174830619) is 9H-thioxanthen-1-yl formate.
What is the SMILES notation for 9H-thioxanthen-1-yl formate?
The canonical SMILES for 9H-thioxanthen-1-yl formate is O=COc1cccc2c1Cc1ccccc1S2.
What is the InChIKey of 9H-thioxanthen-1-yl formate?
The InChIKey is NZAUAYWMAOMMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c15-9-16-12-5-3-7-14-11(12)8-10-4-1-2-6-13(10)17-14/h1-7,9H,8H2.
What are the key properties of 9H-thioxanthen-1-yl formate?
9H-thioxanthen-1-yl formate has a molecular weight of 242.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-thioxanthen-1-yl formate is sourced from PubChem (CID 174830619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).