(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol

C22H27FO3S2 — CID 54252156

IUPAC(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol
SMILESOC[C@H](F)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C1SCCCS1
InChIInChI=1S/C22H27FO3S2/c23-19(14-24)20(25-15-17-8-3-1-4-9-17)21(22-27-12-7-13-28-22)26-16-18-10-5-2-6-11-18/h1-6,8-11,19-22,24H,7,12-16H2/t19-,20-,21-/m0/s1
InChIKeyQXNDFGLBILSDPX-ACRUOGEOSA-N
MW422.59 g/mol
LogP4.68
Rot. Bonds10

About (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol

(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol (PubChem CID 54252156) has the molecular formula C22H27FO3S2 and a molecular weight of 422.59 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol
PubChem CID54252156
Molecular FormulaC22H27FO3S2
Molecular Weight422.59 g/mol
Exact Mass422.14
IUPAC Name(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol
SMILESOC[C@H](F)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C1SCCCS1
InChIInChI=1S/C22H27FO3S2/c23-19(14-24)20(25-15-17-8-3-1-4-9-17)21(22-27-12-7-13-28-22)26-16-18-10-5-2-6-11-18/h1-6,8-11,19-22,24H,7,12-16H2/t19-,20-,21-/m0/s1
InChIKeyQXNDFGLBILSDPX-ACRUOGEOSA-N
XLogP4.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R,6R)-2-(ethylthiomethyl)-6-(4-fluorophenyl)-4-methyltetrahydro-2H-pyran-4-ol
CID 42599727
(2S*,4R*,6R*)-2-((Ethylthio)methyl)tetrahydro-4,6-diphenyl-2H-pyran-4-ol
CID 46224069
(2S*,4R*,6R*)-2-((Ethylthio)methyl)-6-(4-fluorophenyl)tetrahydro-4-phenyl-2H-pyran-4-ol
CID 46224071
(2R*,4R*,6S*)-2-(4-Fluorophenyl)tetrahydro-4-phenyl-6-(thiocyanatomethyl)-2H-pyran-4-ol
CID 46224072
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate
CID 54583811
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343061
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(3-fluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343253
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(4-fluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343450

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol?
The IUPAC name of (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol (CID 54252156) is (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol.
What is the SMILES notation for (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol?
The canonical SMILES for (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol is OC[C@H](F)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C1SCCCS1.
What is the InChIKey of (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol?
The InChIKey is QXNDFGLBILSDPX-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H27FO3S2/c23-19(14-24)20(25-15-17-8-3-1-4-9-17)21(22-27-12-7-13-28-22)26-16-18-10-5-2-6-11-18/h1-6,8-11,19-22,24H,7,12-16H2/t19-,20-,21-/m0/s1.
What are the key properties of (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol?
(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol has a molecular weight of 422.59 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol is sourced from PubChem (CID 54252156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).