1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol

C10H15NO4S — CID 115085191

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol
SMILESCC(O)c1cnc(CC2CCS(=O)(=O)C2)o1
InChIInChI=1S/C10H15NO4S/c1-7(12)9-5-11-10(15-9)4-8-2-3-16(13,14)6-8/h5,7-8,12H,2-4,6H2,1H3
InChIKeyTXUYVDQKMYFMDE-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.71
Rot. Bonds3

About 1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol

1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol (PubChem CID 115085191) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol
PubChem CID115085191
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol
SMILESCC(O)c1cnc(CC2CCS(=O)(=O)C2)o1
InChIInChI=1S/C10H15NO4S/c1-7(12)9-5-11-10(15-9)4-8-2-3-16(13,14)6-8/h5,7-8,12H,2-4,6H2,1H3
InChIKeyTXUYVDQKMYFMDE-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol
CID 115085353
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde
CID 115086290
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115082327
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090109
3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086428
1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-5-yl]ethanol
CID 115091052
1-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]ethanol
CID 115086123
(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9379373
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine
CID 115090067
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 43015556

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol (CID 115085191) is 1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol is CC(O)c1cnc(CC2CCS(=O)(=O)C2)o1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol?
The InChIKey is TXUYVDQKMYFMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-7(12)9-5-11-10(15-9)4-8-2-3-16(13,14)6-8/h5,7-8,12H,2-4,6H2,1H3.
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol?
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol has a molecular weight of 245.30 g/mol, XLogP of 0.71, 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-3-yl)methyl]-1,3-oxazol-5-yl]ethanol is sourced from PubChem (CID 115085191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).