2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

C21H26O3S2 — CID 155792298

IUPAC2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESCC(C)(C)c1cc(Sc2c(O)ccc3c2S3)cc(C(C)(C)CCO)c1O
InChIInChI=1S/C21H26O3S2/c1-20(2,3)13-10-12(11-14(17(13)24)21(4,5)8-9-22)25-18-15(23)6-7-16-19(18)26-16/h6-7,10-11,22-24H,8-9H2,1-5H3
InChIKeyVIUWIKLQPCJFIA-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.67
Rot. Bonds5

About 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (PubChem CID 155792298) has the molecular formula C21H26O3S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.

Molecular Properties

Compound Name2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
PubChem CID155792298
Molecular FormulaC21H26O3S2
Molecular Weight390.57 g/mol
Exact Mass390.13
IUPAC Name2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESCC(C)(C)c1cc(Sc2c(O)ccc3c2S3)cc(C(C)(C)CCO)c1O
InChIInChI=1S/C21H26O3S2/c1-20(2,3)13-10-12(11-14(17(13)24)21(4,5)8-9-22)25-18-15(23)6-7-16-19(18)26-16/h6-7,10-11,22-24H,8-9H2,1-5H3
InChIKeyVIUWIKLQPCJFIA-UHFFFAOYSA-N
XLogP5.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol with MolForge

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Related Compounds

2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]-6-(4-hydroxy-2-methylbutan-2-yl)phenol
CID 139386541
4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol
CID 139369401
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
CID 11114490
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol
CID 143127523
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
CID 101108698
CID 101108698
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol
CID 19389438
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The IUPAC name of 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (CID 155792298) is 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.
What is the SMILES notation for 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The canonical SMILES for 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is CC(C)(C)c1cc(Sc2c(O)ccc3c2S3)cc(C(C)(C)CCO)c1O.
What is the InChIKey of 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The InChIKey is VIUWIKLQPCJFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S2/c1-20(2,3)13-10-12(11-14(17(13)24)21(4,5)8-9-22)25-18-15(23)6-7-16-19(18)26-16/h6-7,10-11,22-24H,8-9H2,1-5H3.
What are the key properties of 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol has a molecular weight of 390.57 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is sourced from PubChem (CID 155792298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).