3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane

C11H11BrFNO2S — CID 83191473

IUPAC3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane
SMILESO=[N+]([O-])c1ccc(F)cc1CC1CSCC1Br
InChIInChI=1S/C11H11BrFNO2S/c12-10-6-17-5-8(10)3-7-4-9(13)1-2-11(7)14(15)16/h1-2,4,8,10H,3,5-6H2
InChIKeyMYCIFYRJHZUMFD-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.40
Rot. Bonds3

About 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane

3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane (PubChem CID 83191473) has the molecular formula C11H11BrFNO2S and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane
PubChem CID83191473
Molecular FormulaC11H11BrFNO2S
Molecular Weight320.18 g/mol
Exact Mass318.97
IUPAC Name3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane
SMILESO=[N+]([O-])c1ccc(F)cc1CC1CSCC1Br
InChIInChI=1S/C11H11BrFNO2S/c12-10-6-17-5-8(10)3-7-4-9(13)1-2-11(7)14(15)16/h1-2,4,8,10H,3,5-6H2
InChIKeyMYCIFYRJHZUMFD-UHFFFAOYSA-N
XLogP3.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane 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

1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196630
1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 65020301
2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
CID 113357136
3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
CID 114382024
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248080

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane?
The IUPAC name of 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane (CID 83191473) is 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane.
What is the SMILES notation for 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane?
The canonical SMILES for 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane is O=[N+]([O-])c1ccc(F)cc1CC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane?
The InChIKey is MYCIFYRJHZUMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2S/c12-10-6-17-5-8(10)3-7-4-9(13)1-2-11(7)14(15)16/h1-2,4,8,10H,3,5-6H2.
What are the key properties of 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane?
3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane has a molecular weight of 320.18 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-fluoro-2-nitrophenyl)methyl]thiolane is sourced from PubChem (CID 83191473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).