1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol

C10H15NO4S — CID 115082757

IUPAC1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol
SMILESCC(O)Cc1coc(C2CCCS2(=O)=O)n1
InChIInChI=1S/C10H15NO4S/c1-7(12)5-8-6-15-10(11-8)9-3-2-4-16(9,13)14/h6-7,9,12H,2-5H2,1H3
InChIKeyKHTYYYKLNVXYQQ-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.85
Rot. Bonds3

About 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol

1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol (PubChem CID 115082757) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol
PubChem CID115082757
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol
SMILESCC(O)Cc1coc(C2CCCS2(=O)=O)n1
InChIInChI=1S/C10H15NO4S/c1-7(12)5-8-6-15-10(11-8)9-3-2-4-16(9,13)14/h6-7,9,12H,2-5H2,1H3
InChIKeyKHTYYYKLNVXYQQ-UHFFFAOYSA-N
XLogP0.85
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol?
The IUPAC name of 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol (CID 115082757) is 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol is CC(O)Cc1coc(C2CCCS2(=O)=O)n1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol?
The InChIKey is KHTYYYKLNVXYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-7(12)5-8-6-15-10(11-8)9-3-2-4-16(9,13)14/h6-7,9,12H,2-5H2,1H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol?
1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol has a molecular weight of 245.30 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]propan-2-ol is sourced from PubChem (CID 115082757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).