(3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

C17H15NO6S — CID 55371572

IUPAC(3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESCc1cc(OC(=O)CSc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6S/c1-11-8-12(2-4-14(11)18(20)21)24-17(19)10-25-13-3-5-15-16(9-13)23-7-6-22-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyINXBLUXRFLFJCL-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.37
Rot. Bonds5

About (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

(3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (PubChem CID 55371572) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
PubChem CID55371572
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name(3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESCc1cc(OC(=O)CSc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6S/c1-11-8-12(2-4-14(11)18(20)21)24-17(19)10-25-13-3-5-15-16(9-13)23-7-6-22-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyINXBLUXRFLFJCL-UHFFFAOYSA-N
XLogP3.37
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.37
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The IUPAC name of (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (CID 55371572) is (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is Cc1cc(OC(=O)CSc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The InChIKey is INXBLUXRFLFJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-11-8-12(2-4-14(11)18(20)21)24-17(19)10-25-13-3-5-15-16(9-13)23-7-6-22-15/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
(3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate has a molecular weight of 361.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is sourced from PubChem (CID 55371572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).