2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane

C10H9ClFNO2S2 — CID 15764664

IUPAC2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane
SMILESO=[N+]([O-])c1cc(C2SCCCS2)c(Cl)cc1F
InChIInChI=1S/C10H9ClFNO2S2/c11-7-5-8(12)9(13(14)15)4-6(7)10-16-2-1-3-17-10/h4-5,10H,1-3H2
InChIKeyKPZNMROXXGJVFD-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.26
Rot. Bonds2

About 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane

2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane (PubChem CID 15764664) has the molecular formula C10H9ClFNO2S2 and a molecular weight of 293.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane
PubChem CID15764664
Molecular FormulaC10H9ClFNO2S2
Molecular Weight293.77 g/mol
Exact Mass292.97
IUPAC Name2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane
SMILESO=[N+]([O-])c1cc(C2SCCCS2)c(Cl)cc1F
InChIInChI=1S/C10H9ClFNO2S2/c11-7-5-8(12)9(13(14)15)4-6(7)10-16-2-1-3-17-10/h4-5,10H,1-3H2
InChIKeyKPZNMROXXGJVFD-UHFFFAOYSA-N
XLogP4.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane?
The IUPAC name of 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane (CID 15764664) is 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane is O=[N+]([O-])c1cc(C2SCCCS2)c(Cl)cc1F.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane?
The InChIKey is KPZNMROXXGJVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2S2/c11-7-5-8(12)9(13(14)15)4-6(7)10-16-2-1-3-17-10/h4-5,10H,1-3H2.
What are the key properties of 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane?
2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane has a molecular weight of 293.77 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane is sourced from PubChem (CID 15764664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).