(2-propan-2-ylthiolan-3-yl) acetate

C9H16O2S — CID 20664839

IUPAC(2-propan-2-ylthiolan-3-yl) acetate
SMILESCC(=O)OC1CCSC1C(C)C
InChIInChI=1S/C9H16O2S/c1-6(2)9-8(4-5-12-9)11-7(3)10/h6,8-9H,4-5H2,1-3H3
InChIKeyLJULBSMGXNIHCB-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds2

About (2-propan-2-ylthiolan-3-yl) acetate

(2-propan-2-ylthiolan-3-yl) acetate (PubChem CID 20664839) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (2-propan-2-ylthiolan-3-yl) acetate.

Molecular Properties

Compound Name(2-propan-2-ylthiolan-3-yl) acetate
PubChem CID20664839
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(2-propan-2-ylthiolan-3-yl) acetate
SMILESCC(=O)OC1CCSC1C(C)C
InChIInChI=1S/C9H16O2S/c1-6(2)9-8(4-5-12-9)11-7(3)10/h6,8-9H,4-5H2,1-3H3
InChIKeyLJULBSMGXNIHCB-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylthiolan-3-yl) acetate?
The IUPAC name of (2-propan-2-ylthiolan-3-yl) acetate (CID 20664839) is (2-propan-2-ylthiolan-3-yl) acetate.
What is the SMILES notation for (2-propan-2-ylthiolan-3-yl) acetate?
The canonical SMILES for (2-propan-2-ylthiolan-3-yl) acetate is CC(=O)OC1CCSC1C(C)C.
What is the InChIKey of (2-propan-2-ylthiolan-3-yl) acetate?
The InChIKey is LJULBSMGXNIHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-6(2)9-8(4-5-12-9)11-7(3)10/h6,8-9H,4-5H2,1-3H3.
What are the key properties of (2-propan-2-ylthiolan-3-yl) acetate?
(2-propan-2-ylthiolan-3-yl) acetate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylthiolan-3-yl) acetate is sourced from PubChem (CID 20664839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).