propan-2-yl thiolane-2-carboxylate

C8H14O2S — CID 64982692

IUPACpropan-2-yl thiolane-2-carboxylate
SMILESCC(C)OC(=O)C1CCCS1
InChIInChI=1S/C8H14O2S/c1-6(2)10-8(9)7-4-3-5-11-7/h6-7H,3-5H2,1-2H3
InChIKeyQJWMTGDHOAQAQZ-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.83
Rot. Bonds2

About propan-2-yl thiolane-2-carboxylate

propan-2-yl thiolane-2-carboxylate (PubChem CID 64982692) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is propan-2-yl thiolane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl thiolane-2-carboxylate
PubChem CID64982692
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namepropan-2-yl thiolane-2-carboxylate
SMILESCC(C)OC(=O)C1CCCS1
InChIInChI=1S/C8H14O2S/c1-6(2)10-8(9)7-4-3-5-11-7/h6-7H,3-5H2,1-2H3
InChIKeyQJWMTGDHOAQAQZ-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl thiolane-2-carboxylate?
The IUPAC name of propan-2-yl thiolane-2-carboxylate (CID 64982692) is propan-2-yl thiolane-2-carboxylate.
What is the SMILES notation for propan-2-yl thiolane-2-carboxylate?
The canonical SMILES for propan-2-yl thiolane-2-carboxylate is CC(C)OC(=O)C1CCCS1.
What is the InChIKey of propan-2-yl thiolane-2-carboxylate?
The InChIKey is QJWMTGDHOAQAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(2)10-8(9)7-4-3-5-11-7/h6-7H,3-5H2,1-2H3.
What are the key properties of propan-2-yl thiolane-2-carboxylate?
propan-2-yl thiolane-2-carboxylate has a molecular weight of 174.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl thiolane-2-carboxylate is sourced from PubChem (CID 64982692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).