(4-propylthietan-2-yl) acetate

C8H14O2S — CID 118481871

IUPAC(4-propylthietan-2-yl) acetate
SMILESCCCC1CC(OC(C)=O)S1
InChIInChI=1S/C8H14O2S/c1-3-4-7-5-8(11-7)10-6(2)9/h7-8H,3-5H2,1-2H3
InChIKeyGLAITLZKKVMCAL-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.18
Rot. Bonds3

About (4-propylthietan-2-yl) acetate

(4-propylthietan-2-yl) acetate (PubChem CID 118481871) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (4-propylthietan-2-yl) acetate.

Molecular Properties

Compound Name(4-propylthietan-2-yl) acetate
PubChem CID118481871
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(4-propylthietan-2-yl) acetate
SMILESCCCC1CC(OC(C)=O)S1
InChIInChI=1S/C8H14O2S/c1-3-4-7-5-8(11-7)10-6(2)9/h7-8H,3-5H2,1-2H3
InChIKeyGLAITLZKKVMCAL-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-propylthietan-2-yl) acetate?
The IUPAC name of (4-propylthietan-2-yl) acetate (CID 118481871) is (4-propylthietan-2-yl) acetate.
What is the SMILES notation for (4-propylthietan-2-yl) acetate?
The canonical SMILES for (4-propylthietan-2-yl) acetate is CCCC1CC(OC(C)=O)S1.
What is the InChIKey of (4-propylthietan-2-yl) acetate?
The InChIKey is GLAITLZKKVMCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-4-7-5-8(11-7)10-6(2)9/h7-8H,3-5H2,1-2H3.
What are the key properties of (4-propylthietan-2-yl) acetate?
(4-propylthietan-2-yl) acetate has a molecular weight of 174.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylthietan-2-yl) acetate is sourced from PubChem (CID 118481871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).