(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

C13H27ClO6S — CID 127051169

IUPAC(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCC(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C13H27O6S.ClH/c1-8(2)5-19-11(3-14)9(16)6-20-7-10(17)13(18)12(20)4-15;/h8-18H,3-7H2,1-2H3;1H/q+1;/p-1/t9-,10-,11+,12-,13+,20?;/m1./s1
InChIKeyHPYQEKMWUJXDLA-OFVCAQPDSA-M
MW346.87 g/mol
LogP-4.90
Rot. Bonds8

About (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 127051169) has the molecular formula C13H27ClO6S and a molecular weight of 346.87 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID127051169
Molecular FormulaC13H27ClO6S
Molecular Weight346.87 g/mol
Exact Mass346.12
IUPAC Name(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCC(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C13H27O6S.ClH/c1-8(2)5-19-11(3-14)9(16)6-20-7-10(17)13(18)12(20)4-15;/h8-18H,3-7H2,1-2H3;1H/q+1;/p-1/t9-,10-,11+,12-,13+,20?;/m1./s1
InChIKeyHPYQEKMWUJXDLA-OFVCAQPDSA-M
XLogP-4.90
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 5-4.90
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)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 127051169) is (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.
What is the SMILES notation for (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is CC(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)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is HPYQEKMWUJXDLA-OFVCAQPDSA-M. The full InChI is InChI=1S/C13H27O6S.ClH/c1-8(2)5-19-11(3-14)9(16)6-20-7-10(17)13(18)12(20)4-15;/h8-18H,3-7H2,1-2H3;1H/q+1;/p-1/t9-,10-,11+,12-,13+,20?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 346.87 g/mol, XLogP of -4.90, 8 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)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 127051169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).