2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol

C20H24Cl2O2S — CID 54138271

IUPAC2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol
SMILESCC(C)(C)c1cc(Sc2cc(Cl)c(O)c(C(C)(C)C)c2)cc(Cl)c1O
InChIInChI=1S/C20H24Cl2O2S/c1-19(2,3)13-7-11(9-15(21)17(13)23)25-12-8-14(20(4,5)6)18(24)16(22)10-12/h7-10,23-24H,1-6H3
InChIKeyNZGISXRFQUEWAS-UHFFFAOYSA-N
MW399.38 g/mol
LogP7.15
Rot. Bonds2

About 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol

2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol (PubChem CID 54138271) has the molecular formula C20H24Cl2O2S and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol.

Molecular Properties

Compound Name2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol
PubChem CID54138271
Molecular FormulaC20H24Cl2O2S
Molecular Weight399.38 g/mol
Exact Mass398.09
IUPAC Name2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol
SMILESCC(C)(C)c1cc(Sc2cc(Cl)c(O)c(C(C)(C)C)c2)cc(Cl)c1O
InChIInChI=1S/C20H24Cl2O2S/c1-19(2,3)13-7-11(9-15(21)17(13)23)25-12-8-14(20(4,5)6)18(24)16(22)10-12/h7-10,23-24H,1-6H3
InChIKeyNZGISXRFQUEWAS-UHFFFAOYSA-N
XLogP7.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenol, 2,2'-thiobis(6-tert-butyl-4-chloro-
CID 201451
2,2'-Sulfanediylbis(4-chloro-6-methylphenol)
CID 23461862
2,2'-Thiobis[6-chloro-4-ethylphenol]
CID 53470651
2,2'-Thiobis[6-chloro-p-cresol]
CID 56843991
2-Chloro-4-[chloro-bis(3-chloro-5-ethyl-4-hydroxyphenyl)-lambda4-sulfanyl]-6-ethylphenol
CID 134935860
Tris(3-chloro-5-ethyl-4-hydroxyphenyl)sulfanium chloride
CID 160807824
2-Chloro-4-methylsulfanyl-6-(trifluoromethyl)phenol
CID 162551664
2,6-Ditert-butyl-4-(4-chlorophenyl)sulfanylphenol
CID 12388219
2,6-Di-tert-butyl-4-(4-chloro-phenylmethanesulfinyl)-phenol
CID 11463086
2-Chloro-4-(4-octadecylphenyl)sulfanylphenol
CID 19594398
2-Chloro-6-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)phenol
CID 20235327
2-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6-methylphenol
CID 20235346

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol?
The IUPAC name of 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol (CID 54138271) is 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol.
What is the SMILES notation for 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol?
The canonical SMILES for 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol is CC(C)(C)c1cc(Sc2cc(Cl)c(O)c(C(C)(C)C)c2)cc(Cl)c1O.
What is the InChIKey of 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol?
The InChIKey is NZGISXRFQUEWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O2S/c1-19(2,3)13-7-11(9-15(21)17(13)23)25-12-8-14(20(4,5)6)18(24)16(22)10-12/h7-10,23-24H,1-6H3.
What are the key properties of 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol?
2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol has a molecular weight of 399.38 g/mol, XLogP of 7.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-tert-butyl-5-chloro-4-hydroxyphenyl)sulfanyl-6-chlorophenol is sourced from PubChem (CID 54138271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).