methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate

C17H23NO3S — CID 10519818

IUPACmethyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate
SMILESCOC(=O)CC(O)(C#N)CSCCCCCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-21-16(19)12-17(20,13-18)14-22-11-7-3-6-10-15-8-4-2-5-9-15/h2,4-5,8-9,20H,3,6-7,10-12,14H2,1H3
InChIKeyXBFHYJUXIXUXRQ-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.95
Rot. Bonds10

About methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate

methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate (PubChem CID 10519818) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate
PubChem CID10519818
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namemethyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate
SMILESCOC(=O)CC(O)(C#N)CSCCCCCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-21-16(19)12-17(20,13-18)14-22-11-7-3-6-10-15-8-4-2-5-9-15/h2,4-5,8-9,20H,3,6-7,10-12,14H2,1H3
InChIKeyXBFHYJUXIXUXRQ-UHFFFAOYSA-N
XLogP2.95
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate
CID 10576689
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine
CID 114333818
5-ethylsulfanylpentylbenzene
CID 90738401
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 8-benzylsulfanyl-3-oxooctanoate
CID 155578750
2-(4-phenylbutylsulfanyl)acetamide
CID 10799130
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
methyl 3-oxo-6-phenylhexanoate
CID 12701554
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
methyl (E)-8-phenyloct-4-enoate
CID 167272629
(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 102000563

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate?
The IUPAC name of methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate (CID 10519818) is methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate?
The canonical SMILES for methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate is COC(=O)CC(O)(C#N)CSCCCCCc1ccccc1.
What is the InChIKey of methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate?
The InChIKey is XBFHYJUXIXUXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-21-16(19)12-17(20,13-18)14-22-11-7-3-6-10-15-8-4-2-5-9-15/h2,4-5,8-9,20H,3,6-7,10-12,14H2,1H3.
What are the key properties of methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate?
methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate has a molecular weight of 321.44 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate is sourced from PubChem (CID 10519818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).