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

C9H13NO4S — CID 115082131

IUPAC[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol
SMILESO=S1(=O)CCC(c2nc(CO)co2)CC1
InChIInChI=1S/C9H13NO4S/c11-5-8-6-14-9(10-8)7-1-3-15(12,13)4-2-7/h6-7,11H,1-5H2
InChIKeyVPJBBTBGLUXDLJ-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.46
Rot. Bonds2

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

[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol (PubChem CID 115082131) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is [2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol
PubChem CID115082131
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol
SMILESO=S1(=O)CCC(c2nc(CO)co2)CC1
InChIInChI=1S/C9H13NO4S/c11-5-8-6-14-9(10-8)7-1-3-15(12,13)4-2-7/h6-7,11H,1-5H2
InChIKeyVPJBBTBGLUXDLJ-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
CID 115045543
[2-(thian-4-yl)-1,3-oxazol-4-yl]methanol
CID 115082133
1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]propan-2-ol
CID 115082018
[2-(thian-3-yl)-1,3-oxazol-4-yl]methanol
CID 115082592
1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082210
4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide
CID 115047857
2-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082683
2-cyclopropyl-4-propyl-1,3-oxazole
CID 89181319
2-[2-(oxan-4-yl)-1,3-oxazol-4-yl]acetic acid
CID 115027242
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115045802
[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 115038282

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol?
The IUPAC name of [2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol (CID 115082131) is [2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol is O=S1(=O)CCC(c2nc(CO)co2)CC1.
What is the InChIKey of [2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol?
The InChIKey is VPJBBTBGLUXDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-5-8-6-14-9(10-8)7-1-3-15(12,13)4-2-7/h6-7,11H,1-5H2.
What are the key properties of [2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol?
[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol has a molecular weight of 231.27 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 115082131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).