(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C18H16FNO5S — CID 9478446

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H16FNO5S/c19-13-5-11-7-23-10-25-17(11)12(6-13)8-24-18(22)14-3-1-2-4-15(14)26-9-16(20)21/h1-6H,7-10H2,(H2,20,21)
InChIKeyYVHORYJNAMGXKZ-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.63
Rot. Bonds6

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 9478446) has the molecular formula C18H16FNO5S and a molecular weight of 377.39 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID9478446
Molecular FormulaC18H16FNO5S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H16FNO5S/c19-13-5-11-7-23-10-25-17(11)12(6-13)8-24-18(22)14-3-1-2-4-15(14)26-9-16(20)21/h1-6H,7-10H2,(H2,20,21)
InChIKeyYVHORYJNAMGXKZ-UHFFFAOYSA-N
XLogP2.63
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 9478446) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is NC(=O)CSc1ccccc1C(=O)OCc1cc(F)cc2c1OCOC2.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is YVHORYJNAMGXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5S/c19-13-5-11-7-23-10-25-17(11)12(6-13)8-24-18(22)14-3-1-2-4-15(14)26-9-16(20)21/h1-6H,7-10H2,(H2,20,21).
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 377.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 9478446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).