2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol

C19H26OS — CID 102368359

IUPAC2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol
SMILESCC(C)(C)c1cc(SC2=CC=CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H26OS/c1-18(2,3)13-11-15(19(4,5)6)17(20)16(12-13)21-14-9-7-8-10-14/h7-9,11-12,20H,10H2,1-6H3
InChIKeyABYUFCGVMUSJID-UHFFFAOYSA-N
MW302.48 g/mol
LogP5.92
Rot. Bonds2

About 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol

2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol (PubChem CID 102368359) has the molecular formula C19H26OS and a molecular weight of 302.48 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol
PubChem CID102368359
Molecular FormulaC19H26OS
Molecular Weight302.48 g/mol
Exact Mass302.17
IUPAC Name2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol
SMILESCC(C)(C)c1cc(SC2=CC=CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H26OS/c1-18(2,3)13-11-15(19(4,5)6)17(20)16(12-13)21-14-9-7-8-10-14/h7-9,11-12,20H,10H2,1-6H3
InChIKeyABYUFCGVMUSJID-UHFFFAOYSA-N
XLogP5.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(copper(1+));bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol);dichloride
CID 10898436
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium
CID 11192864
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;sulfane
CID 174925209
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride
CID 173203929
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
CID 135046337
CID 135046337
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 102598730
2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
CID 13414640
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;dichlorotitanium
CID 85407072
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4,6-dimethylphenol
CID 59187830
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol?
The IUPAC name of 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol (CID 102368359) is 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol.
What is the SMILES notation for 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol?
The canonical SMILES for 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol is CC(C)(C)c1cc(SC2=CC=CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol?
The InChIKey is ABYUFCGVMUSJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26OS/c1-18(2,3)13-11-15(19(4,5)6)17(20)16(12-13)21-14-9-7-8-10-14/h7-9,11-12,20H,10H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol?
2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol has a molecular weight of 302.48 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol is sourced from PubChem (CID 102368359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).