6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one

C18H16N4O4S — CID 10762573

IUPAC6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one
SMILESCCCOc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O
InChIInChI=1S/C18H16N4O4S/c1-3-8-26-12-5-7-15-14(10-12)17(23)13-6-4-11(9-16(13)27(15,24)25)18-19-21-22(2)20-18/h4-7,9-10H,3,8H2,1-2H3
InChIKeyVVNQWAJLZJQLQD-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.04
Rot. Bonds4

About 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one

6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one (PubChem CID 10762573) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one.

Molecular Properties

Compound Name6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one
PubChem CID10762573
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one
SMILESCCCOc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O
InChIInChI=1S/C18H16N4O4S/c1-3-8-26-12-5-7-15-14(10-12)17(23)13-6-4-11(9-16(13)27(15,24)25)18-19-21-22(2)20-18/h4-7,9-10H,3,8H2,1-2H3
InChIKeyVVNQWAJLZJQLQD-UHFFFAOYSA-N
XLogP2.04
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one?
The IUPAC name of 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one (CID 10762573) is 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one.
What is the SMILES notation for 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one?
The canonical SMILES for 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one is CCCOc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O.
What is the InChIKey of 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one?
The InChIKey is VVNQWAJLZJQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-3-8-26-12-5-7-15-14(10-12)17(23)13-6-4-11(9-16(13)27(15,24)25)18-19-21-22(2)20-18/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one?
6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one has a molecular weight of 384.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyltetrazol-5-yl)-10,10-dioxo-2-propoxythioxanthen-9-one is sourced from PubChem (CID 10762573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).