2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide

C15H12N4O2S — CID 70624142

IUPAC2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide
SMILESCOc1ccc2c(c1)Cc1ccc(-c3nn[nH]n3)cc1S2=O
InChIInChI=1S/C15H12N4O2S/c1-21-12-4-5-13-11(7-12)6-9-2-3-10(8-14(9)22(13)20)15-16-18-19-17-15/h2-5,7-8H,6H2,1H3,(H,16,17,18,19)
InChIKeyDEQSYFMMTFFDKA-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.95
Rot. Bonds2

About 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide

2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide (PubChem CID 70624142) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide.

Molecular Properties

Compound Name2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide
PubChem CID70624142
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide
SMILESCOc1ccc2c(c1)Cc1ccc(-c3nn[nH]n3)cc1S2=O
InChIInChI=1S/C15H12N4O2S/c1-21-12-4-5-13-11(7-12)6-9-2-3-10(8-14(9)22(13)20)15-16-18-19-17-15/h2-5,7-8H,6H2,1H3,(H,16,17,18,19)
InChIKeyDEQSYFMMTFFDKA-UHFFFAOYSA-N
XLogP1.95
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide?
The IUPAC name of 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide (CID 70624142) is 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide.
What is the SMILES notation for 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide?
The canonical SMILES for 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide is COc1ccc2c(c1)Cc1ccc(-c3nn[nH]n3)cc1S2=O.
What is the InChIKey of 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide?
The InChIKey is DEQSYFMMTFFDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-21-12-4-5-13-11(7-12)6-9-2-3-10(8-14(9)22(13)20)15-16-18-19-17-15/h2-5,7-8H,6H2,1H3,(H,16,17,18,19).
What are the key properties of 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide?
2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide has a molecular weight of 312.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(2H-tetrazol-5-yl)-9H-thioxanthene 10-oxide is sourced from PubChem (CID 70624142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).