2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol

C21H26O3S — CID 143692432

IUPAC2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol
SMILESCc1ccc(Cc2cc(C3CC(O)CC(CO)S3)c(O)cc2C)cc1
InChIInChI=1S/C21H26O3S/c1-13-3-5-15(6-4-13)8-16-9-19(20(24)7-14(16)2)21-11-17(23)10-18(12-22)25-21/h3-7,9,17-18,21-24H,8,10-12H2,1-2H3
InChIKeyOEEIOLUUTCRJIN-UHFFFAOYSA-N
MW358.50 g/mol
LogP3.89
Rot. Bonds4

About 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol

2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol (PubChem CID 143692432) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol
PubChem CID143692432
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol
SMILESCc1ccc(Cc2cc(C3CC(O)CC(CO)S3)c(O)cc2C)cc1
InChIInChI=1S/C21H26O3S/c1-13-3-5-15(6-4-13)8-16-9-19(20(24)7-14(16)2)21-11-17(23)10-18(12-22)25-21/h3-7,9,17-18,21-24H,8,10-12H2,1-2H3
InChIKeyOEEIOLUUTCRJIN-UHFFFAOYSA-N
XLogP3.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol?
The IUPAC name of 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol (CID 143692432) is 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol is Cc1ccc(Cc2cc(C3CC(O)CC(CO)S3)c(O)cc2C)cc1.
What is the InChIKey of 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol?
The InChIKey is OEEIOLUUTCRJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-13-3-5-15(6-4-13)8-16-9-19(20(24)7-14(16)2)21-11-17(23)10-18(12-22)25-21/h3-7,9,17-18,21-24H,8,10-12H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol?
2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol has a molecular weight of 358.50 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol is sourced from PubChem (CID 143692432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).