methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate

C15H19NO4S — CID 25000331

IUPACmethyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate
SMILESCOC(=O)CCC[C@](O)(C#N)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-12-5-7-13(8-6-12)21(19)11-15(18,10-16)9-3-4-14(17)20-2/h5-8,18H,3-4,9,11H2,1-2H3/t15-,21+/m0/s1
InChIKeyZLBAGWMTDFNWSU-YCRPNKLZSA-N
MW309.39 g/mol
LogP1.70
Rot. Bonds7

About methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate

methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate (PubChem CID 25000331) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate.

Molecular Properties

Compound Namemethyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate
PubChem CID25000331
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate
SMILESCOC(=O)CCC[C@](O)(C#N)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-12-5-7-13(8-6-12)21(19)11-15(18,10-16)9-3-4-14(17)20-2/h5-8,18H,3-4,9,11H2,1-2H3/t15-,21+/m0/s1
InChIKeyZLBAGWMTDFNWSU-YCRPNKLZSA-N
XLogP1.70
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate
CID 25000332
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 21671021
(3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid
CID 70182535
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 141448734
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 9882729
(2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 10618726
methyl (3R,5S)-3,5-dihydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate
CID 10685621
methyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate
CID 10732823
(5R)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoic acid
CID 11021957
methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate
CID 11033850
methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate
CID 11162386
ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate
CID 11312980

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate?
The IUPAC name of methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate (CID 25000331) is methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate.
What is the SMILES notation for methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate?
The canonical SMILES for methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate is COC(=O)CCC[C@](O)(C#N)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate?
The InChIKey is ZLBAGWMTDFNWSU-YCRPNKLZSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-12-5-7-13(8-6-12)21(19)11-15(18,10-16)9-3-4-14(17)20-2/h5-8,18H,3-4,9,11H2,1-2H3/t15-,21+/m0/s1.
What are the key properties of methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate?
methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate has a molecular weight of 309.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate is sourced from PubChem (CID 25000331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).