4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol

C22H27NOS2 — CID 3914135

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CSc2nc3ccccc3s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27NOS2/c1-21(2,3)15-11-14(12-16(19(15)24)22(4,5)6)13-25-20-23-17-9-7-8-10-18(17)26-20/h7-12,24H,13H2,1-6H3
InChIKeyZYYUZUSSUOFZMP-UHFFFAOYSA-N
MW385.60 g/mol
LogP6.89
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol (PubChem CID 3914135) has the molecular formula C22H27NOS2 and a molecular weight of 385.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol
PubChem CID3914135
Molecular FormulaC22H27NOS2
Molecular Weight385.60 g/mol
Exact Mass385.15
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CSc2nc3ccccc3s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27NOS2/c1-21(2,3)15-11-14(12-16(19(15)24)22(4,5)6)13-25-20-23-17-9-7-8-10-18(17)26-20/h7-12,24H,13H2,1-6H3
InChIKeyZYYUZUSSUOFZMP-UHFFFAOYSA-N
XLogP6.89
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol (CID 3914135) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol is CC(C)(C)c1cc(CSc2nc3ccccc3s2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol?
The InChIKey is ZYYUZUSSUOFZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS2/c1-21(2,3)15-11-14(12-16(19(15)24)22(4,5)6)13-25-20-23-17-9-7-8-10-18(17)26-20/h7-12,24H,13H2,1-6H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol has a molecular weight of 385.60 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,6-ditert-butylphenol is sourced from PubChem (CID 3914135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).