(2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

C14H29ClO6S — CID 127048314

IUPAC(2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCC(C)(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C14H29O6S.ClH/c1-14(2,3)8-20-11(4-15)9(17)6-21-7-10(18)13(19)12(21)5-16;/h9-13,15-19H,4-8H2,1-3H3;1H/q+1;/p-1/t9-,10-,11+,12-,13+,21?;/m1./s1
InChIKeyDVAAJVOJECLOJO-UEQGRHGPSA-M
MW360.90 g/mol
LogP-4.51
Rot. Bonds7

About (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

(2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 127048314) has the molecular formula C14H29ClO6S and a molecular weight of 360.90 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID127048314
Molecular FormulaC14H29ClO6S
Molecular Weight360.90 g/mol
Exact Mass360.14
IUPAC Name(2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCC(C)(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C14H29O6S.ClH/c1-14(2,3)8-20-11(4-15)9(17)6-21-7-10(18)13(19)12(21)5-16;/h9-13,15-19H,4-8H2,1-3H3;1H/q+1;/p-1/t9-,10-,11+,12-,13+,21?;/m1./s1
InChIKeyDVAAJVOJECLOJO-UEQGRHGPSA-M
XLogP-4.51
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.90
LogP ≤ 5-4.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 127048314) is (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.
What is the SMILES notation for (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is CC(C)(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-].
What is the InChIKey of (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is DVAAJVOJECLOJO-UEQGRHGPSA-M. The full InChI is InChI=1S/C14H29O6S.ClH/c1-14(2,3)8-20-11(4-15)9(17)6-21-7-10(18)13(19)12(21)5-16;/h9-13,15-19H,4-8H2,1-3H3;1H/q+1;/p-1/t9-,10-,11+,12-,13+,21?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
(2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 360.90 g/mol, XLogP of -4.51, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 127048314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).