butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate

C22H28O4S — CID 150644546

IUPACbutyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
SMILESCCCCOC(=O)COCC(O)C(Sc1ccccc1C)c1ccccc1
InChIInChI=1S/C22H28O4S/c1-3-4-14-26-21(24)16-25-15-19(23)22(18-11-6-5-7-12-18)27-20-13-9-8-10-17(20)2/h5-13,19,22-23H,3-4,14-16H2,1-2H3
InChIKeyJAPBQXWKHZIKNC-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.55
Rot. Bonds11

About butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate

butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate (PubChem CID 150644546) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
PubChem CID150644546
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Namebutyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
SMILESCCCCOC(=O)COCC(O)C(Sc1ccccc1C)c1ccccc1
InChIInChI=1S/C22H28O4S/c1-3-4-14-26-21(24)16-25-15-19(23)22(18-11-6-5-7-12-18)27-20-13-9-8-10-17(20)2/h5-13,19,22-23H,3-4,14-16H2,1-2H3
InChIKeyJAPBQXWKHZIKNC-UHFFFAOYSA-N
XLogP4.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
The IUPAC name of butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate (CID 150644546) is butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate.
What is the SMILES notation for butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
The canonical SMILES for butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate is CCCCOC(=O)COCC(O)C(Sc1ccccc1C)c1ccccc1.
What is the InChIKey of butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
The InChIKey is JAPBQXWKHZIKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-3-4-14-26-21(24)16-25-15-19(23)22(18-11-6-5-7-12-18)27-20-13-9-8-10-17(20)2/h5-13,19,22-23H,3-4,14-16H2,1-2H3.
What are the key properties of butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate has a molecular weight of 388.53 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-hydroxy-3-(2-methylphenyl)sulfanyl-3-phenylpropoxy]acetate is sourced from PubChem (CID 150644546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).