2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol

C10H20O4S — CID 166756238

IUPAC2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCCCC1SC(CO)C(O)C(O)C1O
InChIInChI=1S/C10H20O4S/c1-2-3-4-6-8(12)10(14)9(13)7(5-11)15-6/h6-14H,2-5H2,1H3
InChIKeyWAQCNXWZZCGGFN-UHFFFAOYSA-N
MW236.33 g/mol
LogP-0.26
Rot. Bonds4

About 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol

2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 166756238) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID166756238
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCCCC1SC(CO)C(O)C(O)C1O
InChIInChI=1S/C10H20O4S/c1-2-3-4-6-8(12)10(14)9(13)7(5-11)15-6/h6-14H,2-5H2,1H3
InChIKeyWAQCNXWZZCGGFN-UHFFFAOYSA-N
XLogP-0.26
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol (CID 166756238) is 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol is CCCCC1SC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is WAQCNXWZZCGGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-2-3-4-6-8(12)10(14)9(13)7(5-11)15-6/h6-14H,2-5H2,1H3.
What are the key properties of 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol?
2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 236.33 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 166756238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).