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

C12H14BrFOS — CID 104794463

IUPAC3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane
SMILESCOc1cccc(CC2CSCC2Br)c1F
InChIInChI=1S/C12H14BrFOS/c1-15-11-4-2-3-8(12(11)14)5-9-6-16-7-10(9)13/h2-4,9-10H,5-7H2,1H3
InChIKeyBBXILLUDNYWARQ-UHFFFAOYSA-N
MW305.21 g/mol
LogP3.50
Rot. Bonds3

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

3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane (PubChem CID 104794463) has the molecular formula C12H14BrFOS and a molecular weight of 305.21 g/mol. Its IUPAC name is 3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane
PubChem CID104794463
Molecular FormulaC12H14BrFOS
Molecular Weight305.21 g/mol
Exact Mass303.99
IUPAC Name3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane
SMILESCOc1cccc(CC2CSCC2Br)c1F
InChIInChI=1S/C12H14BrFOS/c1-15-11-4-2-3-8(12(11)14)5-9-6-16-7-10(9)13/h2-4,9-10H,5-7H2,1H3
InChIKeyBBXILLUDNYWARQ-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-4-[(2-fluoro-3-methoxyphenyl)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

3-chloro-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane
CID 104794462
1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene
CID 104794444
3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane
CID 83190412
3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylcyclopentan-1-amine
CID 104795133
3-bromo-4-[(2,6-difluorophenyl)methyl]thiolane
CID 114933145
N-ethyl-2-[(2-fluoro-3-methoxyphenyl)methyl]cyclopentan-1-amine
CID 104792652
2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-ol
CID 104794422
3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane
CID 83190076
2-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylcyclohexan-1-ol
CID 113453825
N-[[2-[(2-fluoro-3-methoxyphenyl)methyl]cyclobutyl]methyl]-2-methylpropan-2-amine
CID 104795707
1-[(2-chloro-5-methylcyclohexyl)methyl]-2-fluoro-3-methoxybenzene
CID 113453828
2-[(2-fluoro-3-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine
CID 104792663

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane?
The IUPAC name of 3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane (CID 104794463) is 3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane.
What is the SMILES notation for 3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane?
The canonical SMILES for 3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane is COc1cccc(CC2CSCC2Br)c1F.
What is the InChIKey of 3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane?
The InChIKey is BBXILLUDNYWARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFOS/c1-15-11-4-2-3-8(12(11)14)5-9-6-16-7-10(9)13/h2-4,9-10H,5-7H2,1H3.
What are the key properties of 3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane?
3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane has a molecular weight of 305.21 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane is sourced from PubChem (CID 104794463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).