(1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride

C14H21ClO3S — CID 122182684

IUPAC(1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride
SMILESOC[C@@H](O)[C@H]1C[S+](CCc2ccccc2)C[C@H]1O.[Cl-]
InChIInChI=1S/C14H21O3S.ClH/c15-8-13(16)12-9-18(10-14(12)17)7-6-11-4-2-1-3-5-11;/h1-5,12-17H,6-10H2;1H/q+1;/p-1/t12-,13-,14-,18?;/m1./s1
InChIKeyQEBJQEUATHZJCT-WHASLGAPSA-M
MW304.84 g/mol
LogP-2.80
Rot. Bonds5

About (1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride

(1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride (PubChem CID 122182684) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is (1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride.

Molecular Properties

Compound Name(1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride
PubChem CID122182684
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name(1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride
SMILESOC[C@@H](O)[C@H]1C[S+](CCc2ccccc2)C[C@H]1O.[Cl-]
InChIInChI=1S/C14H21O3S.ClH/c15-8-13(16)12-9-18(10-14(12)17)7-6-11-4-2-1-3-5-11;/h1-5,12-17H,6-10H2;1H/q+1;/p-1/t12-,13-,14-,18?;/m1./s1
InChIKeyQEBJQEUATHZJCT-WHASLGAPSA-M
XLogP-2.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 5-2.80
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)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride?
The IUPAC name of (1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride (CID 122182684) is (1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride.
What is the SMILES notation for (1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride?
The canonical SMILES for (1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride is OC[C@@H](O)[C@H]1C[S+](CCc2ccccc2)C[C@H]1O.[Cl-].
What is the InChIKey of (1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride?
The InChIKey is QEBJQEUATHZJCT-WHASLGAPSA-M. The full InChI is InChI=1S/C14H21O3S.ClH/c15-8-13(16)12-9-18(10-14(12)17)7-6-11-4-2-1-3-5-11;/h1-5,12-17H,6-10H2;1H/q+1;/p-1/t12-,13-,14-,18?;/m1./s1.
What are the key properties of (1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride?
(1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride has a molecular weight of 304.84 g/mol, XLogP of -2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride is sourced from PubChem (CID 122182684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).