methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate

C12H11BrFNO2S — CID 107535760

IUPACmethyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H11BrFNO2S/c1-7(12(16)17-2)6-18-9-4-3-8(5-15)10(13)11(9)14/h3-4,7H,6H2,1-2H3
InChIKeyCUTSURRUSBZKRH-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.36
Rot. Bonds4

About methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate

methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate (PubChem CID 107535760) has the molecular formula C12H11BrFNO2S and a molecular weight of 332.19 g/mol. Its IUPAC name is methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
PubChem CID107535760
Molecular FormulaC12H11BrFNO2S
Molecular Weight332.19 g/mol
Exact Mass330.97
IUPAC Namemethyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H11BrFNO2S/c1-7(12(16)17-2)6-18-9-4-3-8(5-15)10(13)11(9)14/h3-4,7H,6H2,1-2H3
InChIKeyCUTSURRUSBZKRH-UHFFFAOYSA-N
XLogP3.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536890
2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile
CID 107537517
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233627
tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536944
methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
CID 66114229
2-bromo-3-fluoro-4-[(2R)-2-hydroxypropoxy]benzonitrile
CID 156855931
methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
CID 61318042
2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
CID 107537520
methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate
CID 107933615
2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
CID 107536945
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate (CID 107535760) is methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate is COC(=O)C(C)CSc1ccc(C#N)c(Br)c1F.
What is the InChIKey of methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is CUTSURRUSBZKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2S/c1-7(12(16)17-2)6-18-9-4-3-8(5-15)10(13)11(9)14/h3-4,7H,6H2,1-2H3.
What are the key properties of methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate?
methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 332.19 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 107535760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).