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

C11H17NO4S — CID 115083091

IUPAC2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
SMILESCC(CO)c1coc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C11H17NO4S/c1-8(6-13)10-7-16-11(12-10)5-9-3-2-4-17(9,14)15/h7-9,13H,2-6H2,1H3
InChIKeyZYCJUXNATHTBMW-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.89
Rot. Bonds4

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

2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol (PubChem CID 115083091) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
PubChem CID115083091
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
SMILESCC(CO)c1coc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C11H17NO4S/c1-8(6-13)10-7-16-11(12-10)5-9-3-2-4-17(9,14)15/h7-9,13H,2-6H2,1H3
InChIKeyZYCJUXNATHTBMW-UHFFFAOYSA-N
XLogP0.89
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115082327
2-[2-(oxan-2-ylmethyl)-1,3-oxazol-4-yl]propan-1-ol
CID 115083248
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115083178
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115083160
3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115083344
2-(2-cyclopentyl-1,3-oxazol-4-yl)propan-1-ol
CID 115084623
1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine
CID 115082501
1-[2-(thiolan-2-ylmethyl)-1,3-oxazol-4-yl]ethanol
CID 115083037
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115079955
1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078149
2-[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]propan-1-ol
CID 115082650

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol (CID 115083091) is 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol is CC(CO)c1coc(CC2CCCS2(=O)=O)n1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol?
The InChIKey is ZYCJUXNATHTBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-8(6-13)10-7-16-11(12-10)5-9-3-2-4-17(9,14)15/h7-9,13H,2-6H2,1H3.
What are the key properties of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol?
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol has a molecular weight of 259.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol is sourced from PubChem (CID 115083091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).