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

C25H34O4S — CID 150280346

IUPACheptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
SMILESCCCCCCCOC(=O)COCC(O)C(Sc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C25H34O4S/c1-3-4-5-6-10-16-29-24(27)19-28-18-23(26)25(21-13-8-7-9-14-21)30-22-15-11-12-20(2)17-22/h7-9,11-15,17,23,25-26H,3-6,10,16,18-19H2,1-2H3
InChIKeyGFLBNESTICJYQV-UHFFFAOYSA-N
MW430.61 g/mol
LogP5.72
Rot. Bonds14

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

heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate (PubChem CID 150280346) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate.

Molecular Properties

Compound Nameheptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
PubChem CID150280346
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Nameheptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate
SMILESCCCCCCCOC(=O)COCC(O)C(Sc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C25H34O4S/c1-3-4-5-6-10-16-29-24(27)19-28-18-23(26)25(21-13-8-7-9-14-21)30-22-15-11-12-20(2)17-22/h7-9,11-15,17,23,25-26H,3-6,10,16,18-19H2,1-2H3
InChIKeyGFLBNESTICJYQV-UHFFFAOYSA-N
XLogP5.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.72
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 heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
The IUPAC name of heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate (CID 150280346) is heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate.
What is the SMILES notation for heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
The canonical SMILES for heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate is CCCCCCCOC(=O)COCC(O)C(Sc1cccc(C)c1)c1ccccc1.
What is the InChIKey of heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
The InChIKey is GFLBNESTICJYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4S/c1-3-4-5-6-10-16-29-24(27)19-28-18-23(26)25(21-13-8-7-9-14-21)30-22-15-11-12-20(2)17-22/h7-9,11-15,17,23,25-26H,3-6,10,16,18-19H2,1-2H3.
What are the key properties of heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate?
heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate has a molecular weight of 430.61 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[2-hydroxy-3-(3-methylphenyl)sulfanyl-3-phenylpropoxy]acetate is sourced from PubChem (CID 150280346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).