(1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide

C13H19BrO3S — CID 122182686

IUPAC(1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide
SMILESOC[C@@H](O)[C@H]1C[S+](Cc2ccccc2)C[C@H]1O.[Br-]
InChIInChI=1S/C13H19O3S.BrH/c14-6-12(15)11-8-17(9-13(11)16)7-10-4-2-1-3-5-10;/h1-5,11-16H,6-9H2;1H/q+1;/p-1/t11-,12-,13-,17?;/m1./s1
InChIKeyPVRNCZBMVUNDLU-GMMSXJOZSA-M
MW335.26 g/mol
LogP-2.85
Rot. Bonds4

About (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide

(1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide (PubChem CID 122182686) has the molecular formula C13H19BrO3S and a molecular weight of 335.26 g/mol. Its IUPAC name is (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide.

Molecular Properties

Compound Name(1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide
PubChem CID122182686
Molecular FormulaC13H19BrO3S
Molecular Weight335.26 g/mol
Exact Mass334.02
IUPAC Name(1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide
SMILESOC[C@@H](O)[C@H]1C[S+](Cc2ccccc2)C[C@H]1O.[Br-]
InChIInChI=1S/C13H19O3S.BrH/c14-6-12(15)11-8-17(9-13(11)16)7-10-4-2-1-3-5-10;/h1-5,11-16H,6-9H2;1H/q+1;/p-1/t11-,12-,13-,17?;/m1./s1
InChIKeyPVRNCZBMVUNDLU-GMMSXJOZSA-M
XLogP-2.85
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 5-2.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide?
The IUPAC name of (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide (CID 122182686) is (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide.
What is the SMILES notation for (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide?
The canonical SMILES for (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide is OC[C@@H](O)[C@H]1C[S+](Cc2ccccc2)C[C@H]1O.[Br-].
What is the InChIKey of (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide?
The InChIKey is PVRNCZBMVUNDLU-GMMSXJOZSA-M. The full InChI is InChI=1S/C13H19O3S.BrH/c14-6-12(15)11-8-17(9-13(11)16)7-10-4-2-1-3-5-10;/h1-5,11-16H,6-9H2;1H/q+1;/p-1/t11-,12-,13-,17?;/m1./s1.
What are the key properties of (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide?
(1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide has a molecular weight of 335.26 g/mol, XLogP of -2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide is sourced from PubChem (CID 122182686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).