2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one

C17H14N4O2S — CID 10830842

IUPAC2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one
SMILESCCCOc1ccc2sc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C17H14N4O2S/c1-2-7-23-11-4-6-14-13(9-11)16(22)12-5-3-10(8-15(12)24-14)17-18-20-21-19-17/h3-6,8-9H,2,7H2,1H3,(H,18,19,20,21)
InChIKeyJIEWMTVBUCYUJZ-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.38
Rot. Bonds4

About 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one

2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one (PubChem CID 10830842) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one.

Molecular Properties

Compound Name2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one
PubChem CID10830842
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one
SMILESCCCOc1ccc2sc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C17H14N4O2S/c1-2-7-23-11-4-6-14-13(9-11)16(22)12-5-3-10(8-15(12)24-14)17-18-20-21-19-17/h3-6,8-9H,2,7H2,1H3,(H,18,19,20,21)
InChIKeyJIEWMTVBUCYUJZ-UHFFFAOYSA-N
XLogP3.38
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one?
The IUPAC name of 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one (CID 10830842) is 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one.
What is the SMILES notation for 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one?
The canonical SMILES for 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one is CCCOc1ccc2sc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.
What is the InChIKey of 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one?
The InChIKey is JIEWMTVBUCYUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-2-7-23-11-4-6-14-13(9-11)16(22)12-5-3-10(8-15(12)24-14)17-18-20-21-19-17/h3-6,8-9H,2,7H2,1H3,(H,18,19,20,21).
What are the key properties of 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one?
2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one has a molecular weight of 338.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one is sourced from PubChem (CID 10830842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).