(2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol

C13H17FO2S2 — CID 163694131

IUPAC(2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol
SMILESOC[C@H]1SC(CCSc2ccc(F)cc2)C[C@@H]1O
InChIInChI=1S/C13H17FO2S2/c14-9-1-3-10(4-2-9)17-6-5-11-7-12(16)13(8-15)18-11/h1-4,11-13,15-16H,5-8H2/t11?,12-,13+/m0/s1
InChIKeyJVMDLZPVSHTJTG-LWNNLKQOSA-N
MW288.41 g/mol
LogP2.54
Rot. Bonds5

About (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol

(2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol (PubChem CID 163694131) has the molecular formula C13H17FO2S2 and a molecular weight of 288.41 g/mol. Its IUPAC name is (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol
PubChem CID163694131
Molecular FormulaC13H17FO2S2
Molecular Weight288.41 g/mol
Exact Mass288.07
IUPAC Name(2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol
SMILESOC[C@H]1SC(CCSc2ccc(F)cc2)C[C@@H]1O
InChIInChI=1S/C13H17FO2S2/c14-9-1-3-10(4-2-9)17-6-5-11-7-12(16)13(8-15)18-11/h1-4,11-13,15-16H,5-8H2/t11?,12-,13+/m0/s1
InChIKeyJVMDLZPVSHTJTG-LWNNLKQOSA-N
XLogP2.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Phenylsulfanyl)-2-octanol
CID 11276474
trans-(1S,2S)-2-[(S)-(4-fluorophenyl)sulfinyl]cyclohexan-1-ol
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(2R)-4-(2-fluorophenyl)sulfanylbutan-2-ol
CID 154708021
(2S)-4-(2-fluorophenyl)sulfanylbutan-2-ol
CID 154708022
1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10956055
1-Phenylsulfanylhex-5-en-2-ol
CID 65141970
1-(2-Fluorophenyl)sulfanyloctan-2-ol
CID 66052479
1-(4-Fluorophenyl)sulfanyloctan-2-ol
CID 66070966
2-[(3-Fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
CID 17906738
2-[(2-Fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
CID 17906743
2-[(4-Fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
CID 17906750
2-[(2,4-Difluorophenyl)sulfanylmethyl]oxolane-3,4-diol
CID 17906760

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol?
The IUPAC name of (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol (CID 163694131) is (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol.
What is the SMILES notation for (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol?
The canonical SMILES for (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol is OC[C@H]1SC(CCSc2ccc(F)cc2)C[C@@H]1O.
What is the InChIKey of (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol?
The InChIKey is JVMDLZPVSHTJTG-LWNNLKQOSA-N. The full InChI is InChI=1S/C13H17FO2S2/c14-9-1-3-10(4-2-9)17-6-5-11-7-12(16)13(8-15)18-11/h1-4,11-13,15-16H,5-8H2/t11?,12-,13+/m0/s1.
What are the key properties of (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol?
(2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol has a molecular weight of 288.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-[2-(4-fluorophenyl)sulfanylethyl]-2-(hydroxymethyl)thiolan-3-ol is sourced from PubChem (CID 163694131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).