sulfanyl 2-(2-methylpropoxy)benzoate

C11H14O3S — CID 166873129

IUPACsulfanyl 2-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccccc1C(=O)OS
InChIInChI=1S/C11H14O3S/c1-8(2)7-13-10-6-4-3-5-9(10)11(12)14-15/h3-6,8,15H,7H2,1-2H3
InChIKeyFEMUAXYAWFHDDC-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.72
Rot. Bonds4

About sulfanyl 2-(2-methylpropoxy)benzoate

sulfanyl 2-(2-methylpropoxy)benzoate (PubChem CID 166873129) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is sulfanyl 2-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namesulfanyl 2-(2-methylpropoxy)benzoate
PubChem CID166873129
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namesulfanyl 2-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccccc1C(=O)OS
InChIInChI=1S/C11H14O3S/c1-8(2)7-13-10-6-4-3-5-9(10)11(12)14-15/h3-6,8,15H,7H2,1-2H3
InChIKeyFEMUAXYAWFHDDC-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731
2-(2-methylpropoxy)-N-(1-phenylpropyl)benzamide
CID 43911530
2-methylpropyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186357
N-(3,5-dimethylphenyl)-2-(2-methylpropoxy)benzamide
CID 4945346
2-[[2-(2-methylpropoxy)benzoyl]amino]benzamide
CID 4945319
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
N-[4-(methylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 28642656
2-chloro-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074225
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187

Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-(2-methylpropoxy)benzoate?
The IUPAC name of sulfanyl 2-(2-methylpropoxy)benzoate (CID 166873129) is sulfanyl 2-(2-methylpropoxy)benzoate.
What is the SMILES notation for sulfanyl 2-(2-methylpropoxy)benzoate?
The canonical SMILES for sulfanyl 2-(2-methylpropoxy)benzoate is CC(C)COc1ccccc1C(=O)OS.
What is the InChIKey of sulfanyl 2-(2-methylpropoxy)benzoate?
The InChIKey is FEMUAXYAWFHDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8(2)7-13-10-6-4-3-5-9(10)11(12)14-15/h3-6,8,15H,7H2,1-2H3.
What are the key properties of sulfanyl 2-(2-methylpropoxy)benzoate?
sulfanyl 2-(2-methylpropoxy)benzoate has a molecular weight of 226.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-(2-methylpropoxy)benzoate is sourced from PubChem (CID 166873129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).