5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid

C9H11NO5S — CID 62207067

IUPAC5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C9H11NO5S/c11-9(12)7-1-2-8(15-7)10-3-5-16(13,14)6-4-10/h1-2H,3-6H2,(H,11,12)
InChIKeyMGUHXSTTXRHWMN-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.21
Rot. Bonds2

About 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid

5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid (PubChem CID 62207067) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid
PubChem CID62207067
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C9H11NO5S/c11-9(12)7-1-2-8(15-7)10-3-5-16(13,14)6-4-10/h1-2H,3-6H2,(H,11,12)
InChIKeyMGUHXSTTXRHWMN-UHFFFAOYSA-N
XLogP0.21
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid?
The IUPAC name of 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid (CID 62207067) is 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid is O=C(O)c1ccc(N2CCS(=O)(=O)CC2)o1.
What is the InChIKey of 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid?
The InChIKey is MGUHXSTTXRHWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c11-9(12)7-1-2-8(15-7)10-3-5-16(13,14)6-4-10/h1-2H,3-6H2,(H,11,12).
What are the key properties of 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid?
5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-1,4-thiazinan-4-yl)furan-2-carboxylic acid is sourced from PubChem (CID 62207067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).