6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate

C18H28O2S — CID 11197601

IUPAC6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
SMILESCSc1ccc(CCCCCCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2S/c1-18(2,3)17(19)20-14-8-6-5-7-9-15-10-12-16(21-4)13-11-15/h10-13H,5-9,14H2,1-4H3
InChIKeyOBAYPDXLEVYATB-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.10
Rot. Bonds8

About 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate

6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate (PubChem CID 11197601) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
PubChem CID11197601
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
SMILESCSc1ccc(CCCCCCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2S/c1-18(2,3)17(19)20-14-8-6-5-7-9-15-10-12-16(21-4)13-11-15/h10-13H,5-9,14H2,1-4H3
InChIKeyOBAYPDXLEVYATB-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate?
The IUPAC name of 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate (CID 11197601) is 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate.
What is the SMILES notation for 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate?
The canonical SMILES for 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate is CSc1ccc(CCCCCCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate?
The InChIKey is OBAYPDXLEVYATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-18(2,3)17(19)20-14-8-6-5-7-9-15-10-12-16(21-4)13-11-15/h10-13H,5-9,14H2,1-4H3.
What are the key properties of 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate?
6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate has a molecular weight of 308.49 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11197601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).