methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate

C12H12BrFO2S — CID 121364107

IUPACmethyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Sc2cc(Br)ccc2F)C1
InChIInChI=1S/C12H12BrFO2S/c1-16-12(15)7-4-9(5-7)17-11-6-8(13)2-3-10(11)14/h2-3,6-7,9H,4-5H2,1H3
InChIKeyBHVJOYJKAHHXET-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.63
Rot. Bonds3

About methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate

methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate (PubChem CID 121364107) has the molecular formula C12H12BrFO2S and a molecular weight of 319.20 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate
PubChem CID121364107
Molecular FormulaC12H12BrFO2S
Molecular Weight319.20 g/mol
Exact Mass317.97
IUPAC Namemethyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Sc2cc(Br)ccc2F)C1
InChIInChI=1S/C12H12BrFO2S/c1-16-12(15)7-4-9(5-7)17-11-6-8(13)2-3-10(11)14/h2-3,6-7,9H,4-5H2,1H3
InChIKeyBHVJOYJKAHHXET-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate
CID 83933943
methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate
CID 172561292
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
CID 139381571
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
CID 139381558
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl 5-(5-bromo-2-fluorophenyl)thiomorpholine-3-carboxylate
CID 82972948

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate (CID 121364107) is methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate is COC(=O)C1CC(Sc2cc(Br)ccc2F)C1.
What is the InChIKey of methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate?
The InChIKey is BHVJOYJKAHHXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO2S/c1-16-12(15)7-4-9(5-7)17-11-6-8(13)2-3-10(11)14/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate?
methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate has a molecular weight of 319.20 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 121364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).