3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C24H30FNO5S — CID 23154256

IUPAC3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2cccc([N+](=O)[O-])c2)C1O
InChIInChI=1S/C24H30FNO5S/c1-3-5-12-24(13-6-4-2)16-32(30,31)21-11-10-18(25)15-20(21)22(23(24)27)17-8-7-9-19(14-17)26(28)29/h7-11,14-15,22-23,27H,3-6,12-13,16H2,1-2H3
InChIKeyIXXKOVFYTKXJAU-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.38
Rot. Bonds8

About 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 23154256) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID23154256
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2cccc([N+](=O)[O-])c2)C1O
InChIInChI=1S/C24H30FNO5S/c1-3-5-12-24(13-6-4-2)16-32(30,31)21-11-10-18(25)15-20(21)22(23(24)27)17-8-7-9-19(14-17)26(28)29/h7-11,14-15,22-23,27H,3-6,12-13,16H2,1-2H3
InChIKeyIXXKOVFYTKXJAU-UHFFFAOYSA-N
XLogP5.38
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
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 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 23154256) is 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2C(c2cccc([N+](=O)[O-])c2)C1O.
What is the InChIKey of 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is IXXKOVFYTKXJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S/c1-3-5-12-24(13-6-4-2)16-32(30,31)21-11-10-18(25)15-20(21)22(23(24)27)17-8-7-9-19(14-17)26(28)29/h7-11,14-15,22-23,27H,3-6,12-13,16H2,1-2H3.
What are the key properties of 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 463.57 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 23154256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).