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

C11H17NO4S — CID 115082327

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
SMILESCC(CO)c1coc(CC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H17NO4S/c1-8(5-13)10-6-16-11(12-10)4-9-2-3-17(14,15)7-9/h6,8-9,13H,2-5,7H2,1H3
InChIKeyWHSXQALHTFCMPN-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.75
Rot. Bonds4

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

2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol (PubChem CID 115082327) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
PubChem CID115082327
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
SMILESCC(CO)c1coc(CC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H17NO4S/c1-8(5-13)10-6-16-11(12-10)4-9-2-3-17(14,15)7-9/h6,8-9,13H,2-5,7H2,1H3
InChIKeyWHSXQALHTFCMPN-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115083091
1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine
CID 115082501
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
2-[2-(oxan-2-ylmethyl)-1,3-oxazol-4-yl]propan-1-ol
CID 115083248
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol
CID 115085191
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491
1-[2-(oxan-4-ylmethyl)-1,3-oxazol-4-yl]ethanol
CID 115082429
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115082575
2-(2-cyclopentyl-1,3-oxazol-4-yl)propan-1-ol
CID 115084623
3-[[3-[cyclopropyl(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]thiolane 1,1-dioxide
CID 119049804
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082531

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol (CID 115082327) is 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol is CC(CO)c1coc(CC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol?
The InChIKey is WHSXQALHTFCMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-8(5-13)10-6-16-11(12-10)4-9-2-3-17(14,15)7-9/h6,8-9,13H,2-5,7H2,1H3.
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol?
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol has a molecular weight of 259.33 g/mol, XLogP of 0.75, 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-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol is sourced from PubChem (CID 115082327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).