1-(4-hydroxythiolan-3-yl)propan-2-one

C7H12O2S — CID 115012609

IUPAC1-(4-hydroxythiolan-3-yl)propan-2-one
SMILESCC(=O)CC1CSCC1O
InChIInChI=1S/C7H12O2S/c1-5(8)2-6-3-10-4-7(6)9/h6-7,9H,2-4H2,1H3
InChIKeyMOZIBJBMCYZNPX-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.69
Rot. Bonds2

About 1-(4-hydroxythiolan-3-yl)propan-2-one

1-(4-hydroxythiolan-3-yl)propan-2-one (PubChem CID 115012609) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-(4-hydroxythiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-hydroxythiolan-3-yl)propan-2-one
PubChem CID115012609
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name1-(4-hydroxythiolan-3-yl)propan-2-one
SMILESCC(=O)CC1CSCC1O
InChIInChI=1S/C7H12O2S/c1-5(8)2-6-3-10-4-7(6)9/h6-7,9H,2-4H2,1H3
InChIKeyMOZIBJBMCYZNPX-UHFFFAOYSA-N
XLogP0.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,3,3-Trifluoro-2-hydroxypropyl)thiolan-3-one
CID 83195951
4-(3-Fluoro-2-hydroxypropyl)thiolan-3-one
CID 130878116
1-(4-Hydroxytetrahydro-3-thienyl)ethanone
CID 13220901
4-(1-Hydroxyethyl)thiolan-2-one
CID 13351257
3-(1-Hydroxy-2-methylpropyl)thiolan-2-one
CID 15636334
(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thiolan-2-one
CID 15636335
(3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one
CID 15636336
3-(2-Hydroxyethyl)thiolan-2-one
CID 69839990
3-(3-Hydroxypropyl)thiolan-2-one
CID 69840487
5-Hydroxy-4-methyl-5-methylsulfanylpentan-2-one
CID 122498249
(5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one
CID 135172313
3-Ethyl-4-hydroxy-5-methylthiolan-2-one
CID 135173808

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxythiolan-3-yl)propan-2-one?
The IUPAC name of 1-(4-hydroxythiolan-3-yl)propan-2-one (CID 115012609) is 1-(4-hydroxythiolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-hydroxythiolan-3-yl)propan-2-one?
The canonical SMILES for 1-(4-hydroxythiolan-3-yl)propan-2-one is CC(=O)CC1CSCC1O.
What is the InChIKey of 1-(4-hydroxythiolan-3-yl)propan-2-one?
The InChIKey is MOZIBJBMCYZNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(8)2-6-3-10-4-7(6)9/h6-7,9H,2-4H2,1H3.
What are the key properties of 1-(4-hydroxythiolan-3-yl)propan-2-one?
1-(4-hydroxythiolan-3-yl)propan-2-one has a molecular weight of 160.24 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxythiolan-3-yl)propan-2-one is sourced from PubChem (CID 115012609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).