7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine

C16H15NO4S — CID 71905169

IUPAC7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=[N+]([O-])c1ccc(CSc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C16H15NO4S/c18-17(19)13-4-2-12(3-5-13)11-22-14-6-7-15-16(10-14)21-9-1-8-20-15/h2-7,10H,1,8-9,11H2
InChIKeyPMVTWNFXMPTETH-UHFFFAOYSA-N
MW317.37 g/mol
LogP4.05
Rot. Bonds4

About 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 71905169) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID71905169
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=[N+]([O-])c1ccc(CSc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C16H15NO4S/c18-17(19)13-4-2-12(3-5-13)11-22-14-6-7-15-16(10-14)21-9-1-8-20-15/h2-7,10H,1,8-9,11H2
InChIKeyPMVTWNFXMPTETH-UHFFFAOYSA-N
XLogP4.05
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 71905169) is 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine is O=[N+]([O-])c1ccc(CSc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is PMVTWNFXMPTETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-17(19)13-4-2-12(3-5-13)11-22-14-6-7-15-16(10-14)21-9-1-8-20-15/h2-7,10H,1,8-9,11H2.
What are the key properties of 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 317.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 71905169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).