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

C10H9ClFNO2S2 — CID 54080557

IUPAC2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane
SMILESO=[N+]([O-])c1c(F)ccc(C2SCCCS2)c1Cl
InChIInChI=1S/C10H9ClFNO2S2/c11-8-6(10-16-4-1-5-17-10)2-3-7(12)9(8)13(14)15/h2-3,10H,1,4-5H2
InChIKeyMMUJWHXMKLDCCA-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.26
Rot. Bonds2

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

2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane (PubChem CID 54080557) has the molecular formula C10H9ClFNO2S2 and a molecular weight of 293.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane
PubChem CID54080557
Molecular FormulaC10H9ClFNO2S2
Molecular Weight293.77 g/mol
Exact Mass292.97
IUPAC Name2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane
SMILESO=[N+]([O-])c1c(F)ccc(C2SCCCS2)c1Cl
InChIInChI=1S/C10H9ClFNO2S2/c11-8-6(10-16-4-1-5-17-10)2-3-7(12)9(8)13(14)15/h2-3,10H,1,4-5H2
InChIKeyMMUJWHXMKLDCCA-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'}

Analyze 2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate
CID 54336079
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348
3,6-difluoro-2-nitrobenzenesulfonyl chloride
CID 131500772
2-chloro-3-fluoro-6-nitropyridine
CID 119018246
2-bromo-4-fluoro-3-nitroaniline
CID 119019567
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane?
The IUPAC name of 2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane (CID 54080557) is 2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane.
What is the SMILES notation for 2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane?
The canonical SMILES for 2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane is O=[N+]([O-])c1c(F)ccc(C2SCCCS2)c1Cl.
What is the InChIKey of 2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane?
The InChIKey is MMUJWHXMKLDCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2S2/c11-8-6(10-16-4-1-5-17-10)2-3-7(12)9(8)13(14)15/h2-3,10H,1,4-5H2.
What are the key properties of 2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane?
2-(2-chloro-4-fluoro-3-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-3-nitrophenyl)-1,3-dithiane is sourced from PubChem (CID 54080557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).