[10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol

C24H20O2S3 — CID 102044925

IUPAC[10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2cc3sc4cc(C(O)c5ccc(C)cc5)sc4c3s2)cc1
InChIInChI=1S/C24H20O2S3/c1-13-3-7-15(8-4-13)21(25)17-11-19-23(28-17)24-20(27-19)12-18(29-24)22(26)16-9-5-14(2)6-10-16/h3-12,21-22,25-26H,1-2H3
InChIKeyNGDBMRIREKWXAM-UHFFFAOYSA-N
MW436.62 g/mol
LogP6.96
Rot. Bonds4

About [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol

[10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol (PubChem CID 102044925) has the molecular formula C24H20O2S3 and a molecular weight of 436.62 g/mol. Its IUPAC name is [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol
PubChem CID102044925
Molecular FormulaC24H20O2S3
Molecular Weight436.62 g/mol
Exact Mass436.06
IUPAC Name[10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2cc3sc4cc(C(O)c5ccc(C)cc5)sc4c3s2)cc1
InChIInChI=1S/C24H20O2S3/c1-13-3-7-15(8-4-13)21(25)17-11-19-23(28-17)24-20(27-19)12-18(29-24)22(26)16-9-5-14(2)6-10-16/h3-12,21-22,25-26H,1-2H3
InChIKeyNGDBMRIREKWXAM-UHFFFAOYSA-N
XLogP6.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol with MolForge

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Related Compounds

(5-fluoro-1-benzothiophen-2-yl)-(4-methylphenyl)methanol
CID 105078220
(4-methylphenyl)-[4-(4-methylphenyl)phenyl]methanol
CID 143325793
(5-bromo-4-methylthiophen-2-yl)-(4-phenylphenyl)methanol
CID 79998991
(4-fluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanol
CID 80745407
[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
CID 15297737
(4-methylphenyl)-pyridin-4-ylmethanol
CID 3383504
(4-butan-2-ylphenyl)-(4,5-dimethylthiophen-2-yl)methanol
CID 65238991
[4-(2-methylpropyl)phenyl]-thieno[3,2-b]thiophen-5-ylmethanol
CID 80744923
1-[5-[hydroxy-(4-methylphenyl)methyl]thiophen-2-yl]-1-phenylethanol
CID 101420087
(1,3-dimethylpyrazol-4-yl)-(4-methylphenyl)methanol
CID 83090741
(2-amino-5-methylphenyl)-(4-methylphenyl)methanol
CID 105484727
(5-methylthiophen-3-yl)-thieno[3,2-b]thiophen-5-ylmethanol
CID 115807767

Frequently Asked Questions

What is the IUPAC name of [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol?
The IUPAC name of [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol (CID 102044925) is [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol is Cc1ccc(C(O)c2cc3sc4cc(C(O)c5ccc(C)cc5)sc4c3s2)cc1.
What is the InChIKey of [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol?
The InChIKey is NGDBMRIREKWXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O2S3/c1-13-3-7-15(8-4-13)21(25)17-11-19-23(28-17)24-20(27-19)12-18(29-24)22(26)16-9-5-14(2)6-10-16/h3-12,21-22,25-26H,1-2H3.
What are the key properties of [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol?
[10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol has a molecular weight of 436.62 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[hydroxy-(4-methylphenyl)methyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 102044925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).