6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione

C6H9NO4S — CID 3003895

IUPAC6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione
SMILESOCC1OC2NC(=S)OC2C1O
InChIInChI=1S/C6H9NO4S/c8-1-2-3(9)4-5(10-2)7-6(12)11-4/h2-5,8-9H,1H2,(H,7,12)
InChIKeyYYLRCLKRHHPCAC-UHFFFAOYSA-N
MW191.21 g/mol
LogP-1.66
Rot. Bonds1

About 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione

6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione (PubChem CID 3003895) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione.

Molecular Properties

Compound Name6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione
PubChem CID3003895
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione
SMILESOCC1OC2NC(=S)OC2C1O
InChIInChI=1S/C6H9NO4S/c8-1-2-3(9)4-5(10-2)7-6(12)11-4/h2-5,8-9H,1H2,(H,7,12)
InChIKeyYYLRCLKRHHPCAC-UHFFFAOYSA-N
XLogP-1.66
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione?
The IUPAC name of 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione (CID 3003895) is 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione.
What is the SMILES notation for 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione?
The canonical SMILES for 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione is OCC1OC2NC(=S)OC2C1O.
What is the InChIKey of 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione?
The InChIKey is YYLRCLKRHHPCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4S/c8-1-2-3(9)4-5(10-2)7-6(12)11-4/h2-5,8-9H,1H2,(H,7,12).
What are the key properties of 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione?
6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione has a molecular weight of 191.21 g/mol, XLogP of -1.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazole-2-thione is sourced from PubChem (CID 3003895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).