4-(2-hydroxypropyl)thiolan-3-one

C7H12O2S — CID 83196055

IUPAC4-(2-hydroxypropyl)thiolan-3-one
SMILESCC(O)CC1CSCC1=O
InChIInChI=1S/C7H12O2S/c1-5(8)2-6-3-10-4-7(6)9/h5-6,8H,2-4H2,1H3
InChIKeyAQDKKAUHIYBHRU-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.69
Rot. Bonds2

About 4-(2-hydroxypropyl)thiolan-3-one

4-(2-hydroxypropyl)thiolan-3-one (PubChem CID 83196055) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 4-(2-hydroxypropyl)thiolan-3-one.

Molecular Properties

Compound Name4-(2-hydroxypropyl)thiolan-3-one
PubChem CID83196055
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name4-(2-hydroxypropyl)thiolan-3-one
SMILESCC(O)CC1CSCC1=O
InChIInChI=1S/C7H12O2S/c1-5(8)2-6-3-10-4-7(6)9/h5-6,8H,2-4H2,1H3
InChIKeyAQDKKAUHIYBHRU-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropyl)thiolan-3-one?
The IUPAC name of 4-(2-hydroxypropyl)thiolan-3-one (CID 83196055) is 4-(2-hydroxypropyl)thiolan-3-one.
What is the SMILES notation for 4-(2-hydroxypropyl)thiolan-3-one?
The canonical SMILES for 4-(2-hydroxypropyl)thiolan-3-one is CC(O)CC1CSCC1=O.
What is the InChIKey of 4-(2-hydroxypropyl)thiolan-3-one?
The InChIKey is AQDKKAUHIYBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(8)2-6-3-10-4-7(6)9/h5-6,8H,2-4H2,1H3.
What are the key properties of 4-(2-hydroxypropyl)thiolan-3-one?
4-(2-hydroxypropyl)thiolan-3-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 4-(2-hydroxypropyl)thiolan-3-one is sourced from PubChem (CID 83196055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).