methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate

C10H7BrFNO2S — CID 107536890

IUPACmethyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C10H7BrFNO2S/c1-15-8(14)5-16-7-3-2-6(4-13)9(11)10(7)12/h2-3H,5H2,1H3
InChIKeyGWGACULCZWGDQO-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.72
Rot. Bonds3

About methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate

methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate (PubChem CID 107536890) has the molecular formula C10H7BrFNO2S and a molecular weight of 304.14 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
PubChem CID107536890
Molecular FormulaC10H7BrFNO2S
Molecular Weight304.14 g/mol
Exact Mass302.94
IUPAC Namemethyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C10H7BrFNO2S/c1-15-8(14)5-16-7-3-2-6(4-13)9(11)10(7)12/h2-3H,5H2,1H3
InChIKeyGWGACULCZWGDQO-UHFFFAOYSA-N
XLogP2.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate 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

tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536944
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233627
methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
CID 107535760
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)acetic acid
CID 130776363
methyl 2-(2-bromo-6-cyano-3-fluorophenyl)acetate
CID 131256039
2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
CID 107536945
methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
CID 107539680
2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
CID 107537520
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 107539547
methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate
CID 12614633

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate (CID 107536890) is methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate is COC(=O)CSc1ccc(C#N)c(Br)c1F.
What is the InChIKey of methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate?
The InChIKey is GWGACULCZWGDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO2S/c1-15-8(14)5-16-7-3-2-6(4-13)9(11)10(7)12/h2-3H,5H2,1H3.
What are the key properties of methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate?
methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate has a molecular weight of 304.14 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 107536890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).