(2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol

C9H18O4S — CID 13325418

IUPAC(2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol
SMILESCC(C)CS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O4S/c1-5(2)4-14-9-8(12)7(11)6(10)3-13-9/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyFAUZOUPSLYCICX-XAVMHZPKSA-N
MW222.31 g/mol
LogP-0.19
Rot. Bonds3

About (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol

(2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol (PubChem CID 13325418) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol
PubChem CID13325418
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol
SMILESCC(C)CS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O4S/c1-5(2)4-14-9-8(12)7(11)6(10)3-13-9/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyFAUZOUPSLYCICX-XAVMHZPKSA-N
XLogP-0.19
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol (CID 13325418) is (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol is CC(C)CS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol?
The InChIKey is FAUZOUPSLYCICX-XAVMHZPKSA-N. The full InChI is InChI=1S/C9H18O4S/c1-5(2)4-14-9-8(12)7(11)6(10)3-13-9/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol has a molecular weight of 222.31 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(2-methylpropylsulfanyl)oxane-3,4,5-triol is sourced from PubChem (CID 13325418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).