hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane

C6H13O3PS3 — CID 164565350

IUPAChydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane
SMILESCO[C@H]1CSSC[C@@H]1OP(C)(O)=S
InChIInChI=1S/C6H13O3PS3/c1-8-5-3-12-13-4-6(5)9-10(2,7)11/h5-6H,3-4H2,1-2H3,(H,7,11)/t5-,6-,10?/m0/s1
InChIKeyCQGKQGVKJGPAEW-XBGLIEATSA-N
MW260.34 g/mol
LogP1.71
Rot. Bonds3

About hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane

hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane (PubChem CID 164565350) has the molecular formula C6H13O3PS3 and a molecular weight of 260.34 g/mol. Its IUPAC name is hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namehydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane
PubChem CID164565350
Molecular FormulaC6H13O3PS3
Molecular Weight260.34 g/mol
Exact Mass259.98
IUPAC Namehydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane
SMILESCO[C@H]1CSSC[C@@H]1OP(C)(O)=S
InChIInChI=1S/C6H13O3PS3/c1-8-5-3-12-13-4-6(5)9-10(2,7)11/h5-6H,3-4H2,1-2H3,(H,7,11)/t5-,6-,10?/m0/s1
InChIKeyCQGKQGVKJGPAEW-XBGLIEATSA-N
XLogP1.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane?
The IUPAC name of hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane (CID 164565350) is hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane is CO[C@H]1CSSC[C@@H]1OP(C)(O)=S.
What is the InChIKey of hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane?
The InChIKey is CQGKQGVKJGPAEW-XBGLIEATSA-N. The full InChI is InChI=1S/C6H13O3PS3/c1-8-5-3-12-13-4-6(5)9-10(2,7)11/h5-6H,3-4H2,1-2H3,(H,7,11)/t5-,6-,10?/m0/s1.
What are the key properties of hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane?
hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane has a molecular weight of 260.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(4R,5R)-5-methoxydithian-4-yl]oxy-methyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 164565350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).