S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate

C22H20O7S — CID 89286429

IUPACS-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate
SMILESCOc1ccc(C(O)(c2ccc(OC)c(O)c2)c2ccc(SC=O)c(O)c2)cc1O
InChIInChI=1S/C22H20O7S/c1-28-19-6-3-13(9-16(19)24)22(27,14-4-7-20(29-2)17(25)10-14)15-5-8-21(30-12-23)18(26)11-15/h3-12,24-27H,1-2H3
InChIKeyUJYCEQAYXMIQKC-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.39
Rot. Bonds7

About S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate

S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate (PubChem CID 89286429) has the molecular formula C22H20O7S and a molecular weight of 428.46 g/mol. Its IUPAC name is S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate.

Molecular Properties

Compound NameS-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate
PubChem CID89286429
Molecular FormulaC22H20O7S
Molecular Weight428.46 g/mol
Exact Mass428.09
IUPAC NameS-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate
SMILESCOc1ccc(C(O)(c2ccc(OC)c(O)c2)c2ccc(SC=O)c(O)c2)cc1O
InChIInChI=1S/C22H20O7S/c1-28-19-6-3-13(9-16(19)24)22(27,14-4-7-20(29-2)17(25)10-14)15-5-8-21(30-12-23)18(26)11-15/h3-12,24-27H,1-2H3
InChIKeyUJYCEQAYXMIQKC-UHFFFAOYSA-N
XLogP3.39
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate?
The IUPAC name of S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate (CID 89286429) is S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate.
What is the SMILES notation for S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate?
The canonical SMILES for S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate is COc1ccc(C(O)(c2ccc(OC)c(O)c2)c2ccc(SC=O)c(O)c2)cc1O.
What is the InChIKey of S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate?
The InChIKey is UJYCEQAYXMIQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7S/c1-28-19-6-3-13(9-16(19)24)22(27,14-4-7-20(29-2)17(25)10-14)15-5-8-21(30-12-23)18(26)11-15/h3-12,24-27H,1-2H3.
What are the key properties of S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate?
S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate has a molecular weight of 428.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate is sourced from PubChem (CID 89286429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).