(1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol

C15H21FO3S — CID 163950424

IUPAC(1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol
SMILESO[C@H](CC[C@@H]1C[C@@H](O)C[C@H]1O)CSc1ccccc1F
InChIInChI=1S/C15H21FO3S/c16-13-3-1-2-4-15(13)20-9-11(17)6-5-10-7-12(18)8-14(10)19/h1-4,10-12,14,17-19H,5-9H2/t10-,11-,12-,14-/m1/s1
InChIKeyRYVAJBSIGCEOAN-HKUMRIAESA-N
MW300.39 g/mol
LogP2.19
Rot. Bonds6

About (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol

(1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol (PubChem CID 163950424) has the molecular formula C15H21FO3S and a molecular weight of 300.39 g/mol. Its IUPAC name is (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol
PubChem CID163950424
Molecular FormulaC15H21FO3S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name(1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol
SMILESO[C@H](CC[C@@H]1C[C@@H](O)C[C@H]1O)CSc1ccccc1F
InChIInChI=1S/C15H21FO3S/c16-13-3-1-2-4-15(13)20-9-11(17)6-5-10-7-12(18)8-14(10)19/h1-4,10-12,14,17-19H,5-9H2/t10-,11-,12-,14-/m1/s1
InChIKeyRYVAJBSIGCEOAN-HKUMRIAESA-N
XLogP2.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59294019
1-bromo-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 112560931
1-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 43166334
1-(2-fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166335
1-(4-ethylphenyl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 66051511
1-(3,4-dimethylcyclohexyl)-2-(2-fluorophenyl)sulfanylethanol
CID 66053257
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106671689
(3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol
CID 79420540
1-(2-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992356
1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol
CID 114190169
1-(4-fluoro-2-methylphenyl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 114347483
1-(2,5-dichlorophenyl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 66052488

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol?
The IUPAC name of (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol (CID 163950424) is (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol?
The canonical SMILES for (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol is O[C@H](CC[C@@H]1C[C@@H](O)C[C@H]1O)CSc1ccccc1F.
What is the InChIKey of (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol?
The InChIKey is RYVAJBSIGCEOAN-HKUMRIAESA-N. The full InChI is InChI=1S/C15H21FO3S/c16-13-3-1-2-4-15(13)20-9-11(17)6-5-10-7-12(18)8-14(10)19/h1-4,10-12,14,17-19H,5-9H2/t10-,11-,12-,14-/m1/s1.
What are the key properties of (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol?
(1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol has a molecular weight of 300.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol is sourced from PubChem (CID 163950424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).