2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol

C42H64O3S2 — CID 159638292

IUPAC2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(SSc2cc(C(C)(C)CC(C)(C)C)ccc2O)c1.CC(C)(C)CC(C)(C)c1ccc(O)cc1
InChIInChI=1S/C28H42O2S2.C14H22O/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-32-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h11-16,29-30H,17-18H2,1-10H3;6-9,15H,10H2,1-5H3
InChIKeyMQACROLBSWLQSY-UHFFFAOYSA-N
MW681.11 g/mol
LogP13.43
Rot. Bonds9

About 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol

2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 159638292) has the molecular formula C42H64O3S2 and a molecular weight of 681.11 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID159638292
Molecular FormulaC42H64O3S2
Molecular Weight681.11 g/mol
Exact Mass680.43
IUPAC Name2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(SSc2cc(C(C)(C)CC(C)(C)C)ccc2O)c1.CC(C)(C)CC(C)(C)c1ccc(O)cc1
InChIInChI=1S/C28H42O2S2.C14H22O/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-32-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h11-16,29-30H,17-18H2,1-10H3;6-9,15H,10H2,1-5H3
InChIKeyMQACROLBSWLQSY-UHFFFAOYSA-N
XLogP13.43
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.11
LogP ≤ 513.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol 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

acetylene;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 6455739
3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 70461852
4-(2-methylbutan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 161085826
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-(2,4,4-trimethylpentan-2-yl)phenol
CID 58983865
2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87507091
2-[2-hydroxy-3-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 102323518
benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 19086682
2-(1-aminopropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117413896
2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117377747
2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 87580532
2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 161461978
2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159896343

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol (CID 159638292) is 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(SSc2cc(C(C)(C)CC(C)(C)C)ccc2O)c1.CC(C)(C)CC(C)(C)c1ccc(O)cc1.
What is the InChIKey of 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is MQACROLBSWLQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2S2.C14H22O/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-32-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h11-16,29-30H,17-18H2,1-10H3;6-9,15H,10H2,1-5H3.
What are the key properties of 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 681.11 g/mol, XLogP of 13.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 159638292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).