(3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol

C13H24O4S2 — CID 10892224

IUPAC(3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
SMILESCOCO[C@@H]1CCSC[C@@H]1[C@@H](O)[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C13H24O4S2/c1-16-8-17-12-3-5-19-7-10(12)13(15)9-6-18-4-2-11(9)14/h9-15H,2-8H2,1H3/t9-,10+,11+,12-,13+/m1/s1
InChIKeyFHQGVTUMHDGTMD-SJHCENCUSA-N
MW308.47 g/mol
LogP1.20
Rot. Bonds5

About (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol

(3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol (PubChem CID 10892224) has the molecular formula C13H24O4S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
PubChem CID10892224
Molecular FormulaC13H24O4S2
Molecular Weight308.47 g/mol
Exact Mass308.11
IUPAC Name(3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
SMILESCOCO[C@@H]1CCSC[C@@H]1[C@@H](O)[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C13H24O4S2/c1-16-8-17-12-3-5-19-7-10(12)13(15)9-6-18-4-2-11(9)14/h9-15H,2-8H2,1H3/t9-,10+,11+,12-,13+/m1/s1
InChIKeyFHQGVTUMHDGTMD-SJHCENCUSA-N
XLogP1.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol?
The IUPAC name of (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol (CID 10892224) is (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol.
What is the SMILES notation for (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol?
The canonical SMILES for (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol is COCO[C@@H]1CCSC[C@@H]1[C@@H](O)[C@@H]1CSCC[C@@H]1O.
What is the InChIKey of (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol?
The InChIKey is FHQGVTUMHDGTMD-SJHCENCUSA-N. The full InChI is InChI=1S/C13H24O4S2/c1-16-8-17-12-3-5-19-7-10(12)13(15)9-6-18-4-2-11(9)14/h9-15H,2-8H2,1H3/t9-,10+,11+,12-,13+/m1/s1.
What are the key properties of (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol?
(3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol has a molecular weight of 308.47 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol is sourced from PubChem (CID 10892224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).