(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol

C10H20O4S — CID 44576719

IUPAC(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
SMILESCCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20O4S/c1-3-4-5-15-6-7-8(11)9(12)10(13-2)14-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1
InChIKeyDUIJDEXDYUFRFE-DOLQZWNJSA-N
MW236.33 g/mol
LogP0.61
Rot. Bonds6

About (2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol

(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol (PubChem CID 44576719) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
PubChem CID44576719
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
SMILESCCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20O4S/c1-3-4-5-15-6-7-8(11)9(12)10(13-2)14-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1
InChIKeyDUIJDEXDYUFRFE-DOLQZWNJSA-N
XLogP0.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 50.61
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,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol (CID 44576719) is (2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol is CCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
The InChIKey is DUIJDEXDYUFRFE-DOLQZWNJSA-N. The full InChI is InChI=1S/C10H20O4S/c1-3-4-5-15-6-7-8(11)9(12)10(13-2)14-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol has a molecular weight of 236.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol is sourced from PubChem (CID 44576719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).