(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate

C18H17NO6S — CID 2583347

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H17NO6S/c20-17(6-7-26-16-4-2-1-3-5-16)24-11-14-9-15(19(21)22)8-13-10-23-12-25-18(13)14/h1-5,8-9H,6-7,10-12H2
InChIKeyIPKIQOSTUYPETB-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.69
Rot. Bonds7

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate (PubChem CID 2583347) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
PubChem CID2583347
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H17NO6S/c20-17(6-7-26-16-4-2-1-3-5-16)24-11-14-9-15(19(21)22)8-13-10-23-12-25-18(13)14/h1-5,8-9H,6-7,10-12H2
InChIKeyIPKIQOSTUYPETB-UHFFFAOYSA-N
XLogP3.69
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4028780
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
CID 55445136
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2413497
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate
CID 8526183
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065873

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate (CID 2583347) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate is O=C(CCSc1ccccc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate?
The InChIKey is IPKIQOSTUYPETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c20-17(6-7-26-16-4-2-1-3-5-16)24-11-14-9-15(19(21)22)8-13-10-23-12-25-18(13)14/h1-5,8-9H,6-7,10-12H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate has a molecular weight of 375.40 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2583347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).