[4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol

C9H13NO4S — CID 115038257

IUPAC[4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol
SMILESO=S1(=O)CCCCC1c1coc(CO)n1
InChIInChI=1S/C9H13NO4S/c11-5-9-10-7(6-14-9)8-3-1-2-4-15(8,12)13/h6,8,11H,1-5H2
InChIKeyMYSYPPCYCSQWPK-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.81
Rot. Bonds2

About [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol

[4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol (PubChem CID 115038257) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol.

Molecular Properties

Compound Name[4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol
PubChem CID115038257
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name[4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol
SMILESO=S1(=O)CCCCC1c1coc(CO)n1
InChIInChI=1S/C9H13NO4S/c11-5-9-10-7(6-14-9)8-3-1-2-4-15(8,12)13/h6,8,11H,1-5H2
InChIKeyMYSYPPCYCSQWPK-UHFFFAOYSA-N
XLogP0.81
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol?
The IUPAC name of [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol (CID 115038257) is [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol.
What is the SMILES notation for [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol?
The canonical SMILES for [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol is O=S1(=O)CCCCC1c1coc(CO)n1.
What is the InChIKey of [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol?
The InChIKey is MYSYPPCYCSQWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-5-9-10-7(6-14-9)8-3-1-2-4-15(8,12)13/h6,8,11H,1-5H2.
What are the key properties of [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol?
[4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol has a molecular weight of 231.27 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol is sourced from PubChem (CID 115038257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).