4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol

C18H30O3S — CID 118753239

IUPAC4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol
SMILESCCCCCC(CC(O)CCc1ccc(O)c(OC)c1)SC
InChIInChI=1S/C18H30O3S/c1-4-5-6-7-16(22-3)13-15(19)10-8-14-9-11-17(20)18(12-14)21-2/h9,11-12,15-16,19-20H,4-8,10,13H2,1-3H3
InChIKeyRQILNTUMDLZRIQ-UHFFFAOYSA-N
MW326.50 g/mol
LogP4.40
Rot. Bonds11

About 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol

4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol (PubChem CID 118753239) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol.

Molecular Properties

Compound Name4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol
PubChem CID118753239
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol
SMILESCCCCCC(CC(O)CCc1ccc(O)c(OC)c1)SC
InChIInChI=1S/C18H30O3S/c1-4-5-6-7-16(22-3)13-15(19)10-8-14-9-11-17(20)18(12-14)21-2/h9,11-12,15-16,19-20H,4-8,10,13H2,1-3H3
InChIKeyRQILNTUMDLZRIQ-UHFFFAOYSA-N
XLogP4.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol?
The IUPAC name of 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol (CID 118753239) is 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol.
What is the SMILES notation for 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol?
The canonical SMILES for 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol is CCCCCC(CC(O)CCc1ccc(O)c(OC)c1)SC.
What is the InChIKey of 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol?
The InChIKey is RQILNTUMDLZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-4-5-6-7-16(22-3)13-15(19)10-8-14-9-11-17(20)18(12-14)21-2/h9,11-12,15-16,19-20H,4-8,10,13H2,1-3H3.
What are the key properties of 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol?
4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol has a molecular weight of 326.50 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-5-methylsulfanyldecyl)-2-methoxyphenol is sourced from PubChem (CID 118753239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).