4-(2-propan-2-yloxyethyl)thiolan-3-one

C9H16O2S — CID 83195737

IUPAC4-(2-propan-2-yloxyethyl)thiolan-3-one
SMILESCC(C)OCCC1CSCC1=O
InChIInChI=1S/C9H16O2S/c1-7(2)11-4-3-8-5-12-6-9(8)10/h7-8H,3-6H2,1-2H3
InChIKeyNYMXBRZGWAVDDS-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.73
Rot. Bonds4

About 4-(2-propan-2-yloxyethyl)thiolan-3-one

4-(2-propan-2-yloxyethyl)thiolan-3-one (PubChem CID 83195737) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethyl)thiolan-3-one.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethyl)thiolan-3-one
PubChem CID83195737
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-(2-propan-2-yloxyethyl)thiolan-3-one
SMILESCC(C)OCCC1CSCC1=O
InChIInChI=1S/C9H16O2S/c1-7(2)11-4-3-8-5-12-6-9(8)10/h7-8H,3-6H2,1-2H3
InChIKeyNYMXBRZGWAVDDS-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethyl)thiolan-3-one?
The IUPAC name of 4-(2-propan-2-yloxyethyl)thiolan-3-one (CID 83195737) is 4-(2-propan-2-yloxyethyl)thiolan-3-one.
What is the SMILES notation for 4-(2-propan-2-yloxyethyl)thiolan-3-one?
The canonical SMILES for 4-(2-propan-2-yloxyethyl)thiolan-3-one is CC(C)OCCC1CSCC1=O.
What is the InChIKey of 4-(2-propan-2-yloxyethyl)thiolan-3-one?
The InChIKey is NYMXBRZGWAVDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(2)11-4-3-8-5-12-6-9(8)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(2-propan-2-yloxyethyl)thiolan-3-one?
4-(2-propan-2-yloxyethyl)thiolan-3-one has a molecular weight of 188.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethyl)thiolan-3-one is sourced from PubChem (CID 83195737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).