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

C22H34FO3S- — CID 91039094

IUPAC4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol
SMILES[CH2-]CCCCCCC1C(O)CC(O)C1CCC(O)CSc1ccccc1F
InChIInChI=1S/C22H34FO3S/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,1-6,9,12-15H2/q-1
InChIKeyFNBRCFUZFDCOQW-UHFFFAOYSA-N
MW397.58 g/mol
LogP4.59
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 91039094) has the molecular formula C22H34FO3S- and a molecular weight of 397.58 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 CID91039094
Molecular FormulaC22H34FO3S-
Molecular Weight397.58 g/mol
Exact Mass397.22
IUPAC Name4-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-heptylcyclopentane-1,3-diol
SMILES[CH2-]CCCCCCC1C(O)CC(O)C1CCC(O)CSc1ccccc1F
InChIInChI=1S/C22H34FO3S/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,1-6,9,12-15H2/q-1
InChIKeyFNBRCFUZFDCOQW-UHFFFAOYSA-N
XLogP4.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 91039094) 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 [CH2-]CCCCCCC1C(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 FNBRCFUZFDCOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FO3S/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,1-6,9,12-15H2/q-1.
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 397.58 g/mol, XLogP of 4.59, 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 91039094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).