1,4-oxathiane-2,6-diol

C4H8O3S — CID 12690093

IUPAC1,4-oxathiane-2,6-diol
SMILESOC1CSCC(O)O1
InChIInChI=1S/C4H8O3S/c5-3-1-8-2-4(6)7-3/h3-6H,1-2H2
InChIKeyPQPPCAGZGWTBKK-UHFFFAOYSA-N
MW136.17 g/mol
LogP-0.61
Rot. Bonds

About 1,4-oxathiane-2,6-diol

1,4-oxathiane-2,6-diol (PubChem CID 12690093) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 1,4-oxathiane-2,6-diol.

Molecular Properties

Compound Name1,4-oxathiane-2,6-diol
PubChem CID12690093
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name1,4-oxathiane-2,6-diol
SMILESOC1CSCC(O)O1
InChIInChI=1S/C4H8O3S/c5-3-1-8-2-4(6)7-3/h3-6H,1-2H2
InChIKeyPQPPCAGZGWTBKK-UHFFFAOYSA-N
XLogP-0.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathiane-2,6-diol?
The IUPAC name of 1,4-oxathiane-2,6-diol (CID 12690093) is 1,4-oxathiane-2,6-diol.
What is the SMILES notation for 1,4-oxathiane-2,6-diol?
The canonical SMILES for 1,4-oxathiane-2,6-diol is OC1CSCC(O)O1.
What is the InChIKey of 1,4-oxathiane-2,6-diol?
The InChIKey is PQPPCAGZGWTBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c5-3-1-8-2-4(6)7-3/h3-6H,1-2H2.
What are the key properties of 1,4-oxathiane-2,6-diol?
1,4-oxathiane-2,6-diol has a molecular weight of 136.17 g/mol, XLogP of -0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiane-2,6-diol is sourced from PubChem (CID 12690093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).