5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one

C17H22O2S2 — CID 25002031

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one
SMILESCC(C)(C)c1cc(-c2cc(=O)ss2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H22O2S2/c1-16(2,3)11-7-10(13-9-14(18)21-20-13)8-12(15(11)19)17(4,5)6/h7-9,19H,1-6H3
InChIKeyXNXWYMDAGPNGGH-UHFFFAOYSA-N
MW322.50 g/mol
LogP5.14
Rot. Bonds1

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one

5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one (PubChem CID 25002031) has the molecular formula C17H22O2S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one
PubChem CID25002031
Molecular FormulaC17H22O2S2
Molecular Weight322.50 g/mol
Exact Mass322.11
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one
SMILESCC(C)(C)c1cc(-c2cc(=O)ss2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H22O2S2/c1-16(2,3)11-7-10(13-9-14(18)21-20-13)8-12(15(11)19)17(4,5)6/h7-9,19H,1-6H3
InChIKeyXNXWYMDAGPNGGH-UHFFFAOYSA-N
XLogP5.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one (CID 25002031) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one is CC(C)(C)c1cc(-c2cc(=O)ss2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one?
The InChIKey is XNXWYMDAGPNGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S2/c1-16(2,3)11-7-10(13-9-14(18)21-20-13)8-12(15(11)19)17(4,5)6/h7-9,19H,1-6H3.
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one?
5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one has a molecular weight of 322.50 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)dithiol-3-one is sourced from PubChem (CID 25002031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).