(2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol

C11H22O4S — CID 70961216

IUPAC(2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol
SMILESCCCSCC1O[C@H](OC)C(O)[C@@H](O)C1C
InChIInChI=1S/C11H22O4S/c1-4-5-16-6-8-7(2)9(12)10(13)11(14-3)15-8/h7-13H,4-6H2,1-3H3/t7?,8?,9-,10?,11-/m0/s1
InChIKeyBFSKUWNSGICJMC-AYMKAMLMSA-N
MW250.36 g/mol
LogP0.86
Rot. Bonds5

About (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol

(2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol (PubChem CID 70961216) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol
PubChem CID70961216
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name(2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol
SMILESCCCSCC1O[C@H](OC)C(O)[C@@H](O)C1C
InChIInChI=1S/C11H22O4S/c1-4-5-16-6-8-7(2)9(12)10(13)11(14-3)15-8/h7-13H,4-6H2,1-3H3/t7?,8?,9-,10?,11-/m0/s1
InChIKeyBFSKUWNSGICJMC-AYMKAMLMSA-N
XLogP0.86
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol?
The IUPAC name of (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol (CID 70961216) is (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol?
The canonical SMILES for (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol is CCCSCC1O[C@H](OC)C(O)[C@@H](O)C1C.
What is the InChIKey of (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol?
The InChIKey is BFSKUWNSGICJMC-AYMKAMLMSA-N. The full InChI is InChI=1S/C11H22O4S/c1-4-5-16-6-8-7(2)9(12)10(13)11(14-3)15-8/h7-13H,4-6H2,1-3H3/t7?,8?,9-,10?,11-/m0/s1.
What are the key properties of (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol?
(2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol has a molecular weight of 250.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol is sourced from PubChem (CID 70961216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).