2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid

C9H10BrNO3S — CID 106885903

IUPAC2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2occc2Br)N1
InChIInChI=1S/C9H10BrNO3S/c10-5-1-3-14-7(5)8-11-6(9(12)13)2-4-15-8/h1,3,6,8,11H,2,4H2,(H,12,13)
InChIKeyYFJKLBBIQRRRBV-UHFFFAOYSA-N
MW292.15 g/mol
LogP2.22
Rot. Bonds2

About 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid

2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid (PubChem CID 106885903) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid
PubChem CID106885903
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2occc2Br)N1
InChIInChI=1S/C9H10BrNO3S/c10-5-1-3-14-7(5)8-11-6(9(12)13)2-4-15-8/h1,3,6,8,11H,2,4H2,(H,12,13)
InChIKeyYFJKLBBIQRRRBV-UHFFFAOYSA-N
XLogP2.22
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid (CID 106885903) is 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid is O=C(O)C1CCSC(c2occc2Br)N1.
What is the InChIKey of 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid?
The InChIKey is YFJKLBBIQRRRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c10-5-1-3-14-7(5)8-11-6(9(12)13)2-4-15-8/h1,3,6,8,11H,2,4H2,(H,12,13).
What are the key properties of 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid?
2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid has a molecular weight of 292.15 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromofuran-2-yl)-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 106885903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).