propan-2-yl thiane-2-carboxylate

C9H16O2S — CID 80595637

IUPACpropan-2-yl thiane-2-carboxylate
SMILESCC(C)OC(=O)C1CCCCS1
InChIInChI=1S/C9H16O2S/c1-7(2)11-9(10)8-5-3-4-6-12-8/h7-8H,3-6H2,1-2H3
InChIKeyVIKUEKGPHXSUPD-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.22
Rot. Bonds2

About propan-2-yl thiane-2-carboxylate

propan-2-yl thiane-2-carboxylate (PubChem CID 80595637) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is propan-2-yl thiane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl thiane-2-carboxylate
PubChem CID80595637
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namepropan-2-yl thiane-2-carboxylate
SMILESCC(C)OC(=O)C1CCCCS1
InChIInChI=1S/C9H16O2S/c1-7(2)11-9(10)8-5-3-4-6-12-8/h7-8H,3-6H2,1-2H3
InChIKeyVIKUEKGPHXSUPD-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl thiane-2-carboxylate?
The IUPAC name of propan-2-yl thiane-2-carboxylate (CID 80595637) is propan-2-yl thiane-2-carboxylate.
What is the SMILES notation for propan-2-yl thiane-2-carboxylate?
The canonical SMILES for propan-2-yl thiane-2-carboxylate is CC(C)OC(=O)C1CCCCS1.
What is the InChIKey of propan-2-yl thiane-2-carboxylate?
The InChIKey is VIKUEKGPHXSUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(2)11-9(10)8-5-3-4-6-12-8/h7-8H,3-6H2,1-2H3.
What are the key properties of propan-2-yl thiane-2-carboxylate?
propan-2-yl thiane-2-carboxylate has a molecular weight of 188.29 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl thiane-2-carboxylate is sourced from PubChem (CID 80595637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).