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

C14H29ClO6S — CID 127052422

IUPAC(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C14H29O6S.ClH/c1-2-3-4-5-20-12(6-15)10(17)8-21-9-11(18)14(19)13(21)7-16;/h10-19H,2-9H2,1H3;1H/q+1;/p-1/t10-,11-,12+,13-,14+,21?;/m1./s1
InChIKeyOJCJEJDNSIZDKI-MKBSDNJTSA-M
MW360.90 g/mol
LogP-4.37
Rot. Bonds10

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

(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 127052422) has the molecular formula C14H29ClO6S and a molecular weight of 360.90 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID127052422
Molecular FormulaC14H29ClO6S
Molecular Weight360.90 g/mol
Exact Mass360.14
IUPAC Name(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C14H29O6S.ClH/c1-2-3-4-5-20-12(6-15)10(17)8-21-9-11(18)14(19)13(21)7-16;/h10-19H,2-9H2,1H3;1H/q+1;/p-1/t10-,11-,12+,13-,14+,21?;/m1./s1
InChIKeyOJCJEJDNSIZDKI-MKBSDNJTSA-M
XLogP-4.37
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.90
LogP ≤ 5-4.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 127052422) is (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-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-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is CCCCCO[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-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is OJCJEJDNSIZDKI-MKBSDNJTSA-M. The full InChI is InChI=1S/C14H29O6S.ClH/c1-2-3-4-5-20-12(6-15)10(17)8-21-9-11(18)14(19)13(21)7-16;/h10-19H,2-9H2,1H3;1H/q+1;/p-1/t10-,11-,12+,13-,14+,21?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 360.90 g/mol, XLogP of -4.37, 10 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-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 127052422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).