methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate

C13H14FNO3S — CID 66115542

IUPACmethyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO3S/c1-9(5-13(16)18-2)19(17)8-11-4-3-10(7-15)6-12(11)14/h3-4,6,9H,5,8H2,1-2H3
InChIKeyHWGMOWKVCMJKAX-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate

methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate (PubChem CID 66115542) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
PubChem CID66115542
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Namemethyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO3S/c1-9(5-13(16)18-2)19(17)8-11-4-3-10(7-15)6-12(11)14/h3-4,6,9H,5,8H2,1-2H3
InChIKeyHWGMOWKVCMJKAX-UHFFFAOYSA-N
XLogP1.90
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 66116178
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504
methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate
CID 114348526
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872
3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile
CID 64692306
methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate
CID 171254403
methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate
CID 63359222
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
CID 64691282
4-(benzenesulfinylmethyl)-3-fluorobenzonitrile
CID 64690863
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate?
The IUPAC name of methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate (CID 66115542) is methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate.
What is the SMILES notation for methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate?
The canonical SMILES for methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate is COC(=O)CC(C)S(=O)Cc1ccc(C#N)cc1F.
What is the InChIKey of methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate?
The InChIKey is HWGMOWKVCMJKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-9(5-13(16)18-2)19(17)8-11-4-3-10(7-15)6-12(11)14/h3-4,6,9H,5,8H2,1-2H3.
What are the key properties of methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate?
methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate has a molecular weight of 283.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate is sourced from PubChem (CID 66115542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).