2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol

C9H18O5S — CID 552632

IUPAC2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
SMILESCC(C)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3
InChIKeyBPHPUYQFMNQIOC-UHFFFAOYSA-N
MW238.30 g/mol
LogP-1.07
Rot. Bonds3

About 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol

2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol (PubChem CID 552632) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
PubChem CID552632
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
SMILESCC(C)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3
InChIKeyBPHPUYQFMNQIOC-UHFFFAOYSA-N
XLogP-1.07
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol (CID 552632) is 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol is CC(C)SC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol?
The InChIKey is BPHPUYQFMNQIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol?
2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol has a molecular weight of 238.30 g/mol, XLogP of -1.07, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 552632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).