(1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol

C18H37O4S+ — CID 122182683

IUPAC(1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol
SMILESOCCCCCCCCCCCC[S+]1C[C@H]([C@H](O)CO)[C@H](O)C1
InChIInChI=1S/C18H37O4S/c19-11-9-7-5-3-1-2-4-6-8-10-12-23-14-16(17(21)13-20)18(22)15-23/h16-22H,1-15H2/q+1/t16-,17-,18-,23?/m1/s1
InChIKeyFGFIWECRAFBKST-RUFVAUJOSA-N
MW349.56 g/mol
LogP1.84
Rot. Bonds14

About (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol

(1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol (PubChem CID 122182683) has the molecular formula C18H37O4S+ and a molecular weight of 349.56 g/mol. Its IUPAC name is (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol
PubChem CID122182683
Molecular FormulaC18H37O4S+
Molecular Weight349.56 g/mol
Exact Mass349.24
IUPAC Name(1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol
SMILESOCCCCCCCCCCCC[S+]1C[C@H]([C@H](O)CO)[C@H](O)C1
InChIInChI=1S/C18H37O4S/c19-11-9-7-5-3-1-2-4-6-8-10-12-23-14-16(17(21)13-20)18(22)15-23/h16-22H,1-15H2/q+1/t16-,17-,18-,23?/m1/s1
InChIKeyFGFIWECRAFBKST-RUFVAUJOSA-N
XLogP1.84
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol (CID 122182683) is (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol is OCCCCCCCCCCCC[S+]1C[C@H]([C@H](O)CO)[C@H](O)C1.
What is the InChIKey of (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol?
The InChIKey is FGFIWECRAFBKST-RUFVAUJOSA-N. The full InChI is InChI=1S/C18H37O4S/c19-11-9-7-5-3-1-2-4-6-8-10-12-23-14-16(17(21)13-20)18(22)15-23/h16-22H,1-15H2/q+1/t16-,17-,18-,23?/m1/s1.
What are the key properties of (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol?
(1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol has a molecular weight of 349.56 g/mol, XLogP of 1.84, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R,4S)-4-hydroxy-1-(12-hydroxydodecyl)thiolan-1-ium-3-yl]ethane-1,2-diol is sourced from PubChem (CID 122182683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).