N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine

C11H13FN2O4S — CID 43719371

IUPACN-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1cc(NC2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C11H13FN2O4S/c12-10-2-1-9(7-11(10)14(15)16)13-8-3-5-19(17,18)6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyVLOYFALFWVYTEJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.72
Rot. Bonds3

About N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine

N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine (PubChem CID 43719371) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
PubChem CID43719371
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC NameN-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1cc(NC2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C11H13FN2O4S/c12-10-2-1-9(7-11(10)14(15)16)13-8-3-5-19(17,18)6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyVLOYFALFWVYTEJ-UHFFFAOYSA-N
XLogP1.72
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.72
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 N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine (CID 43719371) is N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine is O=[N+]([O-])c1cc(NC2CCS(=O)(=O)CC2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine?
The InChIKey is VLOYFALFWVYTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c12-10-2-1-9(7-11(10)14(15)16)13-8-3-5-19(17,18)6-4-8/h1-2,7-8,13H,3-6H2.
What are the key properties of N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine?
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine has a molecular weight of 288.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43719371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).