4-(oxolan-3-ylmethyl)thiolan-3-one

C9H14O2S — CID 83195753

IUPAC4-(oxolan-3-ylmethyl)thiolan-3-one
SMILESO=C1CSCC1CC1CCOC1
InChIInChI=1S/C9H14O2S/c10-9-6-12-5-8(9)3-7-1-2-11-4-7/h7-8H,1-6H2
InChIKeyIIRCSGFXKWEXKX-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.35
Rot. Bonds2

About 4-(oxolan-3-ylmethyl)thiolan-3-one

4-(oxolan-3-ylmethyl)thiolan-3-one (PubChem CID 83195753) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-(oxolan-3-ylmethyl)thiolan-3-one.

Molecular Properties

Compound Name4-(oxolan-3-ylmethyl)thiolan-3-one
PubChem CID83195753
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name4-(oxolan-3-ylmethyl)thiolan-3-one
SMILESO=C1CSCC1CC1CCOC1
InChIInChI=1S/C9H14O2S/c10-9-6-12-5-8(9)3-7-1-2-11-4-7/h7-8H,1-6H2
InChIKeyIIRCSGFXKWEXKX-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-ylmethyl)thiolan-3-one?
The IUPAC name of 4-(oxolan-3-ylmethyl)thiolan-3-one (CID 83195753) is 4-(oxolan-3-ylmethyl)thiolan-3-one.
What is the SMILES notation for 4-(oxolan-3-ylmethyl)thiolan-3-one?
The canonical SMILES for 4-(oxolan-3-ylmethyl)thiolan-3-one is O=C1CSCC1CC1CCOC1.
What is the InChIKey of 4-(oxolan-3-ylmethyl)thiolan-3-one?
The InChIKey is IIRCSGFXKWEXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c10-9-6-12-5-8(9)3-7-1-2-11-4-7/h7-8H,1-6H2.
What are the key properties of 4-(oxolan-3-ylmethyl)thiolan-3-one?
4-(oxolan-3-ylmethyl)thiolan-3-one has a molecular weight of 186.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylmethyl)thiolan-3-one is sourced from PubChem (CID 83195753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).