methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate

C24H27Cl2NO3S — CID 10576689

IUPACmethyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)(C#N)CSCCCCCCc1c(Cl)cc(Cl)cc1-c1ccccc1
InChIInChI=1S/C24H27Cl2NO3S/c1-30-23(28)15-24(29,16-27)17-31-12-8-3-2-7-11-20-21(13-19(25)14-22(20)26)18-9-5-4-6-10-18/h4-6,9-10,13-14,29H,2-3,7-8,11-12,15,17H2,1H3
InChIKeyGKIUNHMISJRSHT-UHFFFAOYSA-N
MW480.46 g/mol
LogP6.31
Rot. Bonds12

About methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate

methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate (PubChem CID 10576689) has the molecular formula C24H27Cl2NO3S and a molecular weight of 480.46 g/mol. Its IUPAC name is methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate
PubChem CID10576689
Molecular FormulaC24H27Cl2NO3S
Molecular Weight480.46 g/mol
Exact Mass479.11
IUPAC Namemethyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)(C#N)CSCCCCCCc1c(Cl)cc(Cl)cc1-c1ccccc1
InChIInChI=1S/C24H27Cl2NO3S/c1-30-23(28)15-24(29,16-27)17-31-12-8-3-2-7-11-20-21(13-19(25)14-22(20)26)18-9-5-4-6-10-18/h4-6,9-10,13-14,29H,2-3,7-8,11-12,15,17H2,1H3
InChIKeyGKIUNHMISJRSHT-UHFFFAOYSA-N
XLogP6.31
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 56.31
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate?
The IUPAC name of methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate (CID 10576689) is methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate?
The canonical SMILES for methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate is COC(=O)CC(O)(C#N)CSCCCCCCc1c(Cl)cc(Cl)cc1-c1ccccc1.
What is the InChIKey of methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate?
The InChIKey is GKIUNHMISJRSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO3S/c1-30-23(28)15-24(29,16-27)17-31-12-8-3-2-7-11-20-21(13-19(25)14-22(20)26)18-9-5-4-6-10-18/h4-6,9-10,13-14,29H,2-3,7-8,11-12,15,17H2,1H3.
What are the key properties of methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate?
methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate has a molecular weight of 480.46 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate is sourced from PubChem (CID 10576689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).