1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol

C26H38O4S — CID 67159091

IUPAC1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol
SMILESCC(CCOC(C)O)Cc1ccccc1Sc1ccccc1CC(C)CCOC(C)O
InChIInChI=1S/C26H38O4S/c1-19(13-15-29-21(3)27)17-23-9-5-7-11-25(23)31-26-12-8-6-10-24(26)18-20(2)14-16-30-22(4)28/h5-12,19-22,27-28H,13-18H2,1-4H3
InChIKeyWJYPRSLOOJPHBO-UHFFFAOYSA-N
MW446.65 g/mol
LogP5.68
Rot. Bonds14

About 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol

1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol (PubChem CID 67159091) has the molecular formula C26H38O4S and a molecular weight of 446.65 g/mol. Its IUPAC name is 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol.

Molecular Properties

Compound Name1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol
PubChem CID67159091
Molecular FormulaC26H38O4S
Molecular Weight446.65 g/mol
Exact Mass446.25
IUPAC Name1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol
SMILESCC(CCOC(C)O)Cc1ccccc1Sc1ccccc1CC(C)CCOC(C)O
InChIInChI=1S/C26H38O4S/c1-19(13-15-29-21(3)27)17-23-9-5-7-11-25(23)31-26-12-8-6-10-24(26)18-20(2)14-16-30-22(4)28/h5-12,19-22,27-28H,13-18H2,1-4H3
InChIKeyWJYPRSLOOJPHBO-UHFFFAOYSA-N
XLogP5.68
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol?
The IUPAC name of 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol (CID 67159091) is 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol.
What is the SMILES notation for 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol?
The canonical SMILES for 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol is CC(CCOC(C)O)Cc1ccccc1Sc1ccccc1CC(C)CCOC(C)O.
What is the InChIKey of 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol?
The InChIKey is WJYPRSLOOJPHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4S/c1-19(13-15-29-21(3)27)17-23-9-5-7-11-25(23)31-26-12-8-6-10-24(26)18-20(2)14-16-30-22(4)28/h5-12,19-22,27-28H,13-18H2,1-4H3.
What are the key properties of 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol?
1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol has a molecular weight of 446.65 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[4-(1-hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol is sourced from PubChem (CID 67159091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).