methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate

C17H26O2S — CID 142579308

IUPACmethyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C17H26O2S/c1-16(2,3)11-17(4,5)12-20-14-9-7-13(8-10-14)15(18)19-6/h7-10H,11-12H2,1-6H3
InChIKeyHBBSGZPTQGHOAP-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.03
Rot. Bonds5

About methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate

methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate (PubChem CID 142579308) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
PubChem CID142579308
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Namemethyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C17H26O2S/c1-16(2,3)11-17(4,5)12-20-14-9-7-13(8-10-14)15(18)19-6/h7-10H,11-12H2,1-6H3
InChIKeyHBBSGZPTQGHOAP-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate?
The IUPAC name of methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate (CID 142579308) is methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate?
The canonical SMILES for methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate is COC(=O)c1ccc(SCC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate?
The InChIKey is HBBSGZPTQGHOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-16(2,3)11-17(4,5)12-20-14-9-7-13(8-10-14)15(18)19-6/h7-10H,11-12H2,1-6H3.
What are the key properties of methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate?
methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate has a molecular weight of 294.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate is sourced from PubChem (CID 142579308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).