(1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C17H30O4S4 — CID 135068811

IUPAC(1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@H]([C@@H](O)CC2SCCCS2)[C@@H]([C@@H](O)CC2SCCCS2)O1
InChIInChI=1S/C17H30O4S4/c1-17(2)20-15(11(18)9-13-22-5-3-6-23-13)16(21-17)12(19)10-14-24-7-4-8-25-14/h11-16,18-19H,3-10H2,1-2H3/t11-,12-,15+,16+/m0/s1
InChIKeyPULURBRVYBYLNG-YXAMBPQSSA-N
MW426.69 g/mol
LogP3.40
Rot. Bonds6

About (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 135068811) has the molecular formula C17H30O4S4 and a molecular weight of 426.69 g/mol. Its IUPAC name is (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID135068811
Molecular FormulaC17H30O4S4
Molecular Weight426.69 g/mol
Exact Mass426.10
IUPAC Name(1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@H]([C@@H](O)CC2SCCCS2)[C@@H]([C@@H](O)CC2SCCCS2)O1
InChIInChI=1S/C17H30O4S4/c1-17(2)20-15(11(18)9-13-22-5-3-6-23-13)16(21-17)12(19)10-14-24-7-4-8-25-14/h11-16,18-19H,3-10H2,1-2H3/t11-,12-,15+,16+/m0/s1
InChIKeyPULURBRVYBYLNG-YXAMBPQSSA-N
XLogP3.40
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
(1R)-1-[(4S,5S,6S)-6-(1,3-dithian-2-yl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 394923
1-(1,3-Dithian-2-yl)-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 496544
1-[6-(1,3-Dithian-2-yl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 496774
(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 14444541
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethane-1,2-diol
CID 101684964
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937196
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937722
2-(2-Methyl-[1,3]dithiolan-2-ylmethyl)-tetrahydro-pyran-3,4,5-triol
CID 576645
2,4:5,6-Di-O-isopropylidene-d-glucose-1-(trimethylenedithioacetal)
CID 577221
2beta,6beta-Adamantanebis(methanesulfonate)
CID 583625
2-(2-Methyl-[1,3]dithian-2-ylmethyl)-tetrahydro-pyran-3,4,5-triol
CID 583640

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 135068811) is (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@H]([C@@H](O)CC2SCCCS2)[C@@H]([C@@H](O)CC2SCCCS2)O1.
What is the InChIKey of (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is PULURBRVYBYLNG-YXAMBPQSSA-N. The full InChI is InChI=1S/C17H30O4S4/c1-17(2)20-15(11(18)9-13-22-5-3-6-23-13)16(21-17)12(19)10-14-24-7-4-8-25-14/h11-16,18-19H,3-10H2,1-2H3/t11-,12-,15+,16+/m0/s1.
What are the key properties of (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
(1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 426.69 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 135068811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).