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

C10H20O4S — CID 13325422

IUPAC(2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol
SMILESCC(C)CCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H20O4S/c1-6(2)3-4-15-10-9(13)8(12)7(11)5-14-10/h6-13H,3-5H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyMYZGMSRIGXSTQH-RGOKHQFPSA-N
MW236.33 g/mol
LogP0.20
Rot. Bonds4

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

(2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol (PubChem CID 13325422) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol
PubChem CID13325422
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name(2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol
SMILESCC(C)CCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H20O4S/c1-6(2)3-4-15-10-9(13)8(12)7(11)5-14-10/h6-13H,3-5H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyMYZGMSRIGXSTQH-RGOKHQFPSA-N
XLogP0.20
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 50.20
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-(3-methylbutylsulfanyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol (CID 13325422) is (2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol is CC(C)CCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol?
The InChIKey is MYZGMSRIGXSTQH-RGOKHQFPSA-N. The full InChI is InChI=1S/C10H20O4S/c1-6(2)3-4-15-10-9(13)8(12)7(11)5-14-10/h6-13H,3-5H2,1-2H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-(3-methylbutylsulfanyl)oxane-3,4,5-triol has a molecular weight of 236.33 g/mol, XLogP of 0.20, 4 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-(3-methylbutylsulfanyl)oxane-3,4,5-triol is sourced from PubChem (CID 13325422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).