pyridin-3-yl (3S)-3-benzylsulfanylbutanoate

C16H17NO2S — CID 135044758

IUPACpyridin-3-yl (3S)-3-benzylsulfanylbutanoate
SMILESC[C@@H](CC(=O)Oc1cccnc1)SCc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-13(20-12-14-6-3-2-4-7-14)10-16(18)19-15-8-5-9-17-11-15/h2-9,11,13H,10,12H2,1H3/t13-/m0/s1
InChIKeyDOKNEFFCDGCXOY-ZDUSSCGKSA-N
MW287.38 g/mol
LogP3.70
Rot. Bonds6

About pyridin-3-yl (3S)-3-benzylsulfanylbutanoate

pyridin-3-yl (3S)-3-benzylsulfanylbutanoate (PubChem CID 135044758) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is pyridin-3-yl (3S)-3-benzylsulfanylbutanoate.

Molecular Properties

Compound Namepyridin-3-yl (3S)-3-benzylsulfanylbutanoate
PubChem CID135044758
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namepyridin-3-yl (3S)-3-benzylsulfanylbutanoate
SMILESC[C@@H](CC(=O)Oc1cccnc1)SCc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-13(20-12-14-6-3-2-4-7-14)10-16(18)19-15-8-5-9-17-11-15/h2-9,11,13H,10,12H2,1H3/t13-/m0/s1
InChIKeyDOKNEFFCDGCXOY-ZDUSSCGKSA-N
XLogP3.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
pyridin-3-yl 2-pyridin-3-ylacetate
CID 142079829
2-(pyridin-3-ylmethylsulfanyl)propanoic acid
CID 24692190
2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 958330
phenyl 3-hydroxybutanoate
CID 15128113
phenyl 3-methoxy-4-phenylbutanoate
CID 174617956
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
CID 110005388
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055
methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
CID 66114393
phenyl (3R)-3-cyclopropyl-3-pyridin-3-ylpropanoate
CID 161388119
diphenyl 2-methylbutanedioate
CID 19419895

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl (3S)-3-benzylsulfanylbutanoate?
The IUPAC name of pyridin-3-yl (3S)-3-benzylsulfanylbutanoate (CID 135044758) is pyridin-3-yl (3S)-3-benzylsulfanylbutanoate.
What is the SMILES notation for pyridin-3-yl (3S)-3-benzylsulfanylbutanoate?
The canonical SMILES for pyridin-3-yl (3S)-3-benzylsulfanylbutanoate is C[C@@H](CC(=O)Oc1cccnc1)SCc1ccccc1.
What is the InChIKey of pyridin-3-yl (3S)-3-benzylsulfanylbutanoate?
The InChIKey is DOKNEFFCDGCXOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-13(20-12-14-6-3-2-4-7-14)10-16(18)19-15-8-5-9-17-11-15/h2-9,11,13H,10,12H2,1H3/t13-/m0/s1.
What are the key properties of pyridin-3-yl (3S)-3-benzylsulfanylbutanoate?
pyridin-3-yl (3S)-3-benzylsulfanylbutanoate has a molecular weight of 287.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl (3S)-3-benzylsulfanylbutanoate is sourced from PubChem (CID 135044758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).