(2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol

C15H28O3S2 — CID 134937587

IUPAC(2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
SMILESC[C@@H]([C@@H]1OC(C)(C)O[C@H]1C)[C@@H](C1SCCCS1)[C@H](C)O
InChIInChI=1S/C15H28O3S2/c1-9(13-11(3)17-15(4,5)18-13)12(10(2)16)14-19-7-6-8-20-14/h9-14,16H,6-8H2,1-5H3/t9-,10+,11+,12-,13+/m1/s1
InChIKeyANJUJNXPHBLYBN-SJHCENCUSA-N
MW320.52 g/mol
LogP3.36
Rot. Bonds4

About (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol

(2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol (PubChem CID 134937587) has the molecular formula C15H28O3S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol.

Molecular Properties

Compound Name(2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
PubChem CID134937587
Molecular FormulaC15H28O3S2
Molecular Weight320.52 g/mol
Exact Mass320.15
IUPAC Name(2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
SMILESC[C@@H]([C@@H]1OC(C)(C)O[C@H]1C)[C@@H](C1SCCCS1)[C@H](C)O
InChIInChI=1S/C15H28O3S2/c1-9(13-11(3)17-15(4,5)18-13)12(10(2)16)14-19-7-6-8-20-14/h9-14,16H,6-8H2,1-5H3/t9-,10+,11+,12-,13+/m1/s1
InChIKeyANJUJNXPHBLYBN-SJHCENCUSA-N
XLogP3.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)pentan-3-ol
CID 13874752
(2R,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 14138664
[(5S)-5-[(1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol
CID 134878389
(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134937597
(2S,3R,4S)-3-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 134937721
(2S,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134938232
(1S,5R,7S)-7-(hydroxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol
CID 146018094
(1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol
CID 146018113
2-(2-Methyl-1,3-dioxolan-2-yl)-1-(2-propan-2-yl-1,3-dithian-2-yl)ethanol
CID 10989993
2-[4-(2,2-Dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]ethanol
CID 13770294
2-[(3S,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]ethanol
CID 18599376
(2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-bis(ethylsulfanyl)butan-2-ol
CID 11087700

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol?
The IUPAC name of (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol (CID 134937587) is (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol.
What is the SMILES notation for (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol?
The canonical SMILES for (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol is C[C@@H]([C@@H]1OC(C)(C)O[C@H]1C)[C@@H](C1SCCCS1)[C@H](C)O.
What is the InChIKey of (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol?
The InChIKey is ANJUJNXPHBLYBN-SJHCENCUSA-N. The full InChI is InChI=1S/C15H28O3S2/c1-9(13-11(3)17-15(4,5)18-13)12(10(2)16)14-19-7-6-8-20-14/h9-14,16H,6-8H2,1-5H3/t9-,10+,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol?
(2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol has a molecular weight of 320.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol is sourced from PubChem (CID 134937587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).