2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol

C17H27ClOS — CID 54059051

IUPAC2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol
SMILESC[C@H](CCl)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H27ClOS/c1-11(10-18)20-12-8-13(16(2,3)4)15(19)14(9-12)17(5,6)7/h8-9,11,19H,10H2,1-7H3/t11-/m1/s1
InChIKeyLYIPDRZTXPBZMU-LLVKDONJSA-N
MW314.92 g/mol
LogP5.71
Rot. Bonds3

About 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol

2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol (PubChem CID 54059051) has the molecular formula C17H27ClOS and a molecular weight of 314.92 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol
PubChem CID54059051
Molecular FormulaC17H27ClOS
Molecular Weight314.92 g/mol
Exact Mass314.15
IUPAC Name2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol
SMILESC[C@H](CCl)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H27ClOS/c1-11(10-18)20-12-8-13(16(2,3)4)15(19)14(9-12)17(5,6)7/h8-9,11,19H,10H2,1-7H3/t11-/m1/s1
InChIKeyLYIPDRZTXPBZMU-LLVKDONJSA-N
XLogP5.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.92
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate
CID 23687694
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
CID 101108698
CID 101108698
2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol
CID 143139858
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
CID 11114490
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]-6-(4-hydroxy-2-methylbutan-2-yl)phenol
CID 139386541
2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol
CID 143127523
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol?
The IUPAC name of 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol (CID 54059051) is 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol is C[C@H](CCl)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol?
The InChIKey is LYIPDRZTXPBZMU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H27ClOS/c1-11(10-18)20-12-8-13(16(2,3)4)15(19)14(9-12)17(5,6)7/h8-9,11,19H,10H2,1-7H3/t11-/m1/s1.
What are the key properties of 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol?
2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol has a molecular weight of 314.92 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol is sourced from PubChem (CID 54059051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).