[4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol

C24H14O2S6 — CID 137421926

IUPAC[4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol
SMILESOCc1cc(-c2cc3sc4ccsc4c3s2)c(CO)cc1-c1cc2sc3ccsc3c2s1
InChIInChI=1S/C24H14O2S6/c25-9-11-6-14(18-8-20-24(32-18)22-16(30-20)2-4-28-22)12(10-26)5-13(11)17-7-19-23(31-17)21-15(29-19)1-3-27-21/h1-8,25-26H,9-10H2
InChIKeyBIGDOZPUPBOUFI-UHFFFAOYSA-N
MW526.78 g/mol
LogP8.99
Rot. Bonds4

About [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol

[4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol (PubChem CID 137421926) has the molecular formula C24H14O2S6 and a molecular weight of 526.78 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol
PubChem CID137421926
Molecular FormulaC24H14O2S6
Molecular Weight526.78 g/mol
Exact Mass525.93
IUPAC Name[4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol
SMILESOCc1cc(-c2cc3sc4ccsc4c3s2)c(CO)cc1-c1cc2sc3ccsc3c2s1
InChIInChI=1S/C24H14O2S6/c25-9-11-6-14(18-8-20-24(32-18)22-16(30-20)2-4-28-22)12(10-26)5-13(11)17-7-19-23(31-17)21-15(29-19)1-3-27-21/h1-8,25-26H,9-10H2
InChIKeyBIGDOZPUPBOUFI-UHFFFAOYSA-N
XLogP8.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.78
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2,5-Difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol
CID 137421735
[2-Methyl-4-(trifluoromethyl)phenyl]-thieno[3,2-b]thiophen-5-ylmethanol
CID 102759046
(2-Fluoro-4,6-dimethylphenyl)-thieno[3,2-b]thiophen-5-ylmethanol
CID 106884088
Thieno[3,2-b]thiophene-3,6-diylbis(thiophen-3-ylmethanol)
CID 67516152
[4-[2-[10-[2,6-Bis[4-(hydroxymethyl)phenyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-[4-(hydroxymethyl)phenyl]phenyl]phenyl]methanol
CID 68019202
2-[4-(2-Hydroxypropan-2-yl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)phenyl]propan-2-ol
CID 71234649
[4-(2-Ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol
CID 87251540
[4-[2-[10-[10-[2,6-Bis[4-(hydroxymethyl)phenyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-[4-(hydroxymethyl)phenyl]phenyl]phenyl]methanol
CID 89516064
3-[2,5-Bis(2-dodecylthieno[3,2-b]thiophen-5-yl)-4-(3-hydroxypentan-3-yl)phenyl]pentan-3-ol
CID 117633063
[6-[Bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol
CID 134412286
[4-(Hydroxymethyl)-2,5-dithiophen-2-ylphenyl]methanol
CID 137421749
[5-(Hydroxymethyl)-2,4-dithiophen-2-ylphenyl]methanol
CID 137421772

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol?
The IUPAC name of [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol (CID 137421926) is [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol.
What is the SMILES notation for [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol?
The canonical SMILES for [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol is OCc1cc(-c2cc3sc4ccsc4c3s2)c(CO)cc1-c1cc2sc3ccsc3c2s1.
What is the InChIKey of [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol?
The InChIKey is BIGDOZPUPBOUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O2S6/c25-9-11-6-14(18-8-20-24(32-18)22-16(30-20)2-4-28-22)12(10-26)5-13(11)17-7-19-23(31-17)21-15(29-19)1-3-27-21/h1-8,25-26H,9-10H2.
What are the key properties of [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol?
[4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol has a molecular weight of 526.78 g/mol, XLogP of 8.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2,5-bis(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]methanol is sourced from PubChem (CID 137421926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).