2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one

C16H12N4O4S — CID 10428336

IUPAC2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O
InChIInChI=1S/C16H12N4O4S/c1-20-18-16(17-19-20)9-3-5-11-14(7-9)25(22,23)13-6-4-10(24-2)8-12(13)15(11)21/h3-8H,1-2H3
InChIKeyWLGHRWIMBHLODC-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.26
Rot. Bonds2

About 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one

2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 10428336) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one
PubChem CID10428336
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O
InChIInChI=1S/C16H12N4O4S/c1-20-18-16(17-19-20)9-3-5-11-14(7-9)25(22,23)13-6-4-10(24-2)8-12(13)15(11)21/h3-8H,1-2H3
InChIKeyWLGHRWIMBHLODC-UHFFFAOYSA-N
XLogP1.26
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one (CID 10428336) is 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one is COc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O.
What is the InChIKey of 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is WLGHRWIMBHLODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-20-18-16(17-19-20)9-3-5-11-14(7-9)25(22,23)13-6-4-10(24-2)8-12(13)15(11)21/h3-8H,1-2H3.
What are the key properties of 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one?
2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 356.36 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(2-methyltetrazol-5-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10428336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).