3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol

C12H16O4S — CID 117394319

IUPAC3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol
SMILESO=S1(=O)CC(Oc2ccccc2CCCO)C1
InChIInChI=1S/C12H16O4S/c13-7-3-5-10-4-1-2-6-12(10)16-11-8-17(14,15)9-11/h1-2,4,6,11,13H,3,5,7-9H2
InChIKeyBFINPWGPQPWROI-UHFFFAOYSA-N
MW256.32 g/mol
LogP0.79
Rot. Bonds5

About 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol

3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol (PubChem CID 117394319) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol
PubChem CID117394319
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol
SMILESO=S1(=O)CC(Oc2ccccc2CCCO)C1
InChIInChI=1S/C12H16O4S/c13-7-3-5-10-4-1-2-6-12(10)16-11-8-17(14,15)9-11/h1-2,4,6,11,13H,3,5,7-9H2
InChIKeyBFINPWGPQPWROI-UHFFFAOYSA-N
XLogP0.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117349655
2-(1,1-dioxothietan-3-yl)oxyphenol
CID 84680339
1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine
CID 117396419
3-[2-(thian-3-yloxy)phenyl]propan-1-ol
CID 117384484
3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide
CID 61058893
3-(2-cyclopropyloxyphenyl)propan-1-amine
CID 117282623
2-[2-(3-methylcyclohexyl)oxyphenyl]ethanol
CID 107713283
3-(2-cyclopentyloxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866480
3-(2-pentoxyphenyl)propan-1-ol
CID 82161171
1-[(2-cyclobutyloxyphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 111428441
4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid
CID 117482244
7-[2-(methoxymethoxy)phenyl]heptan-1-ol
CID 15737185

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol?
The IUPAC name of 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol (CID 117394319) is 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol.
What is the SMILES notation for 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol?
The canonical SMILES for 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol is O=S1(=O)CC(Oc2ccccc2CCCO)C1.
What is the InChIKey of 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol?
The InChIKey is BFINPWGPQPWROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-7-3-5-10-4-1-2-6-12(10)16-11-8-17(14,15)9-11/h1-2,4,6,11,13H,3,5,7-9H2.
What are the key properties of 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol?
3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol has a molecular weight of 256.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol is sourced from PubChem (CID 117394319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).