4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol

C22H35FO3S — CID 91039095

IUPAC4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol
SMILESCCCCCCCC1C(O)CC(O)C1CCC(O)CSc1ccccc1F
InChIInChI=1S/C22H35FO3S/c1-2-3-4-5-6-9-17-18(21(26)14-20(17)25)13-12-16(24)15-27-22-11-8-7-10-19(22)23/h7-8,10-11,16-18,20-21,24-26H,2-6,9,12-15H2,1H3
InChIKeyHPXWNVPCFHMXDW-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.78
Rot. Bonds12

About 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol

4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol (PubChem CID 91039095) has the molecular formula C22H35FO3S and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol
PubChem CID91039095
Molecular FormulaC22H35FO3S
Molecular Weight398.58 g/mol
Exact Mass398.23
IUPAC Name4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol
SMILESCCCCCCCC1C(O)CC(O)C1CCC(O)CSc1ccccc1F
InChIInChI=1S/C22H35FO3S/c1-2-3-4-5-6-9-17-18(21(26)14-20(17)25)13-12-16(24)15-27-22-11-8-7-10-19(22)23/h7-8,10-11,16-18,20-21,24-26H,2-6,9,12-15H2,1H3
InChIKeyHPXWNVPCFHMXDW-UHFFFAOYSA-N
XLogP4.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol 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 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol?
The IUPAC name of 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol (CID 91039095) is 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol.
What is the SMILES notation for 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol?
The canonical SMILES for 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol is CCCCCCCC1C(O)CC(O)C1CCC(O)CSc1ccccc1F.
What is the InChIKey of 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol?
The InChIKey is HPXWNVPCFHMXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FO3S/c1-2-3-4-5-6-9-17-18(21(26)14-20(17)25)13-12-16(24)15-27-22-11-8-7-10-19(22)23/h7-8,10-11,16-18,20-21,24-26H,2-6,9,12-15H2,1H3.
What are the key properties of 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol?
4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol has a molecular weight of 398.58 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol is sourced from PubChem (CID 91039095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).