2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate

C18H15Cl2NO6S — CID 2740571

IUPAC2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate
SMILESO=C(OCCSCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H15Cl2NO6S/c19-14-3-11(4-15(20)7-14)18(22)26-1-2-28-9-13-6-16(21(23)24)5-12-8-25-10-27-17(12)13/h3-7H,1-2,8-10H2
InChIKeyUSUJYNAYQVYANV-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.86
Rot. Bonds7

About 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate

2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate (PubChem CID 2740571) has the molecular formula C18H15Cl2NO6S and a molecular weight of 444.29 g/mol. Its IUPAC name is 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate.

Molecular Properties

Compound Name2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate
PubChem CID2740571
Molecular FormulaC18H15Cl2NO6S
Molecular Weight444.29 g/mol
Exact Mass443.00
IUPAC Name2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate
SMILESO=C(OCCSCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H15Cl2NO6S/c19-14-3-11(4-15(20)7-14)18(22)26-1-2-28-9-13-6-16(21(23)24)5-12-8-25-10-27-17(12)13/h3-7H,1-2,8-10H2
InChIKeyUSUJYNAYQVYANV-UHFFFAOYSA-N
XLogP4.86
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 51547504
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 75672141
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
(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 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate?
The IUPAC name of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate (CID 2740571) is 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate.
What is the SMILES notation for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate?
The canonical SMILES for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate is O=C(OCCSCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate?
The InChIKey is USUJYNAYQVYANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO6S/c19-14-3-11(4-15(20)7-14)18(22)26-1-2-28-9-13-6-16(21(23)24)5-12-8-25-10-27-17(12)13/h3-7H,1-2,8-10H2.
What are the key properties of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate?
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate has a molecular weight of 444.29 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate is sourced from PubChem (CID 2740571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).