(2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol

C9H14O5S — CID 67830607

IUPAC(2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol
SMILESC=CCSC1=C(O)[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C9H14O5S/c1-2-3-15-9-8(13)7(12)6(11)5(4-10)14-9/h2,5-7,10-13H,1,3-4H2/t5-,6-,7+/m1/s1
InChIKeyURERNFFJPDNQGO-QYNIQEEDSA-N
MW234.27 g/mol
LogP-0.25
Rot. Bonds4

About (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol

(2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol (PubChem CID 67830607) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol
PubChem CID67830607
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name(2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol
SMILESC=CCSC1=C(O)[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C9H14O5S/c1-2-3-15-9-8(13)7(12)6(11)5(4-10)14-9/h2,5-7,10-13H,1,3-4H2/t5-,6-,7+/m1/s1
InChIKeyURERNFFJPDNQGO-QYNIQEEDSA-N
XLogP-0.25
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol?
The IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol (CID 67830607) is (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol?
The canonical SMILES for (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol is C=CCSC1=C(O)[C@@H](O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol?
The InChIKey is URERNFFJPDNQGO-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H14O5S/c1-2-3-15-9-8(13)7(12)6(11)5(4-10)14-9/h2,5-7,10-13H,1,3-4H2/t5-,6-,7+/m1/s1.
What are the key properties of (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol?
(2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol has a molecular weight of 234.27 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(hydroxymethyl)-6-prop-2-enylsulfanyl-3,4-dihydro-2H-pyran-3,4,5-triol is sourced from PubChem (CID 67830607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).