2-tert-butylsulfanyloxane-3,4,5-triol

C9H18O4S — CID 85295233

IUPAC2-tert-butylsulfanyloxane-3,4,5-triol
SMILESCC(C)(C)SC1OCC(O)C(O)C1O
InChIInChI=1S/C9H18O4S/c1-9(2,3)14-8-7(12)6(11)5(10)4-13-8/h5-8,10-12H,4H2,1-3H3
InChIKeyRRIIVXYKBXKDEW-UHFFFAOYSA-N
MW222.31 g/mol
LogP-0.04
Rot. Bonds1

About 2-tert-butylsulfanyloxane-3,4,5-triol

2-tert-butylsulfanyloxane-3,4,5-triol (PubChem CID 85295233) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-tert-butylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-tert-butylsulfanyloxane-3,4,5-triol
PubChem CID85295233
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-tert-butylsulfanyloxane-3,4,5-triol
SMILESCC(C)(C)SC1OCC(O)C(O)C1O
InChIInChI=1S/C9H18O4S/c1-9(2,3)14-8-7(12)6(11)5(10)4-13-8/h5-8,10-12H,4H2,1-3H3
InChIKeyRRIIVXYKBXKDEW-UHFFFAOYSA-N
XLogP-0.04
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyloxane-3,4,5-triol?
The IUPAC name of 2-tert-butylsulfanyloxane-3,4,5-triol (CID 85295233) is 2-tert-butylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for 2-tert-butylsulfanyloxane-3,4,5-triol?
The canonical SMILES for 2-tert-butylsulfanyloxane-3,4,5-triol is CC(C)(C)SC1OCC(O)C(O)C1O.
What is the InChIKey of 2-tert-butylsulfanyloxane-3,4,5-triol?
The InChIKey is RRIIVXYKBXKDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-9(2,3)14-8-7(12)6(11)5(10)4-13-8/h5-8,10-12H,4H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyloxane-3,4,5-triol?
2-tert-butylsulfanyloxane-3,4,5-triol has a molecular weight of 222.31 g/mol, XLogP of -0.04, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 85295233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).