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

C13H14FNO2S — CID 96503504

IUPACmethyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C[C@H](C)SCc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO2S/c1-9(5-13(16)17-2)18-8-11-4-3-10(7-15)6-12(11)14/h3-4,6,9H,5,8H2,1-2H3/t9-/m0/s1
InChIKeyKETYLKXKDFHLRF-VIFPVBQESA-N
MW267.32 g/mol
LogP2.88
Rot. Bonds5

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

methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate (PubChem CID 96503504) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
PubChem CID96503504
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Namemethyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C[C@H](C)SCc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO2S/c1-9(5-13(16)17-2)18-8-11-4-3-10(7-15)6-12(11)14/h3-4,6,9H,5,8H2,1-2H3/t9-/m0/s1
InChIKeyKETYLKXKDFHLRF-VIFPVBQESA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
CID 66115542
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 106993407
N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide
CID 63359559
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate
CID 63359222
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 66229073
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate (CID 96503504) is methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate is COC(=O)C[C@H](C)SCc1ccc(C#N)cc1F.
What is the InChIKey of methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate?
The InChIKey is KETYLKXKDFHLRF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-9(5-13(16)17-2)18-8-11-4-3-10(7-15)6-12(11)14/h3-4,6,9H,5,8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate?
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate has a molecular weight of 267.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 96503504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).