methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate

C13H15NO2S — CID 82178721

IUPACmethyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)CCCSCc1ccccc1C#N
InChIInChI=1S/C13H15NO2S/c1-16-13(15)7-4-8-17-10-12-6-3-2-5-11(12)9-14/h2-3,5-6H,4,7-8,10H2,1H3
InChIKeyNXGHMXOHQCDOCG-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate

methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate (PubChem CID 82178721) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
PubChem CID82178721
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Namemethyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)CCCSCc1ccccc1C#N
InChIInChI=1S/C13H15NO2S/c1-16-13(15)7-4-8-17-10-12-6-3-2-5-11(12)9-14/h2-3,5-6H,4,7-8,10H2,1H3
InChIKeyNXGHMXOHQCDOCG-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 8967384
2-(3-cyanopropylsulfanylmethyl)benzonitrile
CID 82531261
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
N-[(2R)-butan-2-yl]-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967589
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43403838
methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate
CID 115460884
2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile
CID 82178449
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate (CID 82178721) is methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate is COC(=O)CCCSCc1ccccc1C#N.
What is the InChIKey of methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate?
The InChIKey is NXGHMXOHQCDOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-16-13(15)7-4-8-17-10-12-6-3-2-5-11(12)9-14/h2-3,5-6H,4,7-8,10H2,1H3.
What are the key properties of methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate?
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate has a molecular weight of 249.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 82178721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).