5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one

C11H6O4S — CID 14173512

IUPAC5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one
SMILESO=c1ccc2c(o1)-c1ccccc1S2(=O)=O
InChIInChI=1S/C11H6O4S/c12-10-6-5-9-11(15-10)7-3-1-2-4-8(7)16(9,13)14/h1-6H
InChIKeyZLNNTAHLAYFAND-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.45
Rot. Bonds

About 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one

5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one (PubChem CID 14173512) has the molecular formula C11H6O4S and a molecular weight of 234.23 g/mol. Its IUPAC name is 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one.

Molecular Properties

Compound Name5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one
PubChem CID14173512
Molecular FormulaC11H6O4S
Molecular Weight234.23 g/mol
Exact Mass234.00
IUPAC Name5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one
SMILESO=c1ccc2c(o1)-c1ccccc1S2(=O)=O
InChIInChI=1S/C11H6O4S/c12-10-6-5-9-11(15-10)7-3-1-2-4-8(7)16(9,13)14/h1-6H
InChIKeyZLNNTAHLAYFAND-UHFFFAOYSA-N
XLogP1.45
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10,10-dioxothioxanthen-9-one;ethane
CID 142164564
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
2-bromodibenzothiophene 5,5-dioxide
CID 554821
ethane;2-methyl-10,10-dioxothioxanthen-9-one
CID 145125707
9-(dibromomethylidene)thioxanthene 10,10-dioxide
CID 147799061
3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide
CID 12747549
CID 68723764
CID 68723764
2,3-dibromo-1,1-dioxothiochromen-4-one
CID 12614496
2-(4-chlorophenyl)dibenzothiophene 5,5-dioxide
CID 148523872
(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one
CID 117061012
(3E)-3-hydroxyimino-1,1-dioxo-1-benzothiophen-2-one
CID 6399305
2-benzofuran-1,3-dione
CID 163894732

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one?
The IUPAC name of 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one (CID 14173512) is 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one.
What is the SMILES notation for 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one?
The canonical SMILES for 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one is O=c1ccc2c(o1)-c1ccccc1S2(=O)=O.
What is the InChIKey of 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one?
The InChIKey is ZLNNTAHLAYFAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O4S/c12-10-6-5-9-11(15-10)7-3-1-2-4-8(7)16(9,13)14/h1-6H.
What are the key properties of 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one?
5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one has a molecular weight of 234.23 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one is sourced from PubChem (CID 14173512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).