2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol

C17H29BrOS — CID 89408952

IUPAC2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol
SMILESCCS(CC)(CC)c1cc(C(C)(C)C)cc(CBr)c1O
InChIInChI=1S/C17H29BrOS/c1-7-20(8-2,9-3)15-11-14(17(4,5)6)10-13(12-18)16(15)19/h10-11,19H,7-9,12H2,1-6H3
InChIKeyAGDGPCRJMICLCQ-UHFFFAOYSA-N
MW361.39 g/mol
LogP5.81
Rot. Bonds5

About 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol

2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol (PubChem CID 89408952) has the molecular formula C17H29BrOS and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol.

Molecular Properties

Compound Name2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol
PubChem CID89408952
Molecular FormulaC17H29BrOS
Molecular Weight361.39 g/mol
Exact Mass360.11
IUPAC Name2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol
SMILESCCS(CC)(CC)c1cc(C(C)(C)C)cc(CBr)c1O
InChIInChI=1S/C17H29BrOS/c1-7-20(8-2,9-3)15-11-14(17(4,5)6)10-13(12-18)16(15)19/h10-11,19H,7-9,12H2,1-6H3
InChIKeyAGDGPCRJMICLCQ-UHFFFAOYSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.39
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol?
The IUPAC name of 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol (CID 89408952) is 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol.
What is the SMILES notation for 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol?
The canonical SMILES for 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol is CCS(CC)(CC)c1cc(C(C)(C)C)cc(CBr)c1O.
What is the InChIKey of 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol?
The InChIKey is AGDGPCRJMICLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrOS/c1-7-20(8-2,9-3)15-11-14(17(4,5)6)10-13(12-18)16(15)19/h10-11,19H,7-9,12H2,1-6H3.
What are the key properties of 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol?
2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol has a molecular weight of 361.39 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol is sourced from PubChem (CID 89408952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).