tert-butyl thiolane-3-carboxylate

C9H16O2S — CID 14981031

IUPACtert-butyl thiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCSC1
InChIInChI=1S/C9H16O2S/c1-9(2,3)11-8(10)7-4-5-12-6-7/h7H,4-6H2,1-3H3
InChIKeyVNNOTODFJZUVRT-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds1

About tert-butyl thiolane-3-carboxylate

tert-butyl thiolane-3-carboxylate (PubChem CID 14981031) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is tert-butyl thiolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl thiolane-3-carboxylate
PubChem CID14981031
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nametert-butyl thiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCSC1
InChIInChI=1S/C9H16O2S/c1-9(2,3)11-8(10)7-4-5-12-6-7/h7H,4-6H2,1-3H3
InChIKeyVNNOTODFJZUVRT-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 tert-butyl thiolane-3-carboxylate?
The IUPAC name of tert-butyl thiolane-3-carboxylate (CID 14981031) is tert-butyl thiolane-3-carboxylate.
What is the SMILES notation for tert-butyl thiolane-3-carboxylate?
The canonical SMILES for tert-butyl thiolane-3-carboxylate is CC(C)(C)OC(=O)C1CCSC1.
What is the InChIKey of tert-butyl thiolane-3-carboxylate?
The InChIKey is VNNOTODFJZUVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-9(2,3)11-8(10)7-4-5-12-6-7/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl thiolane-3-carboxylate?
tert-butyl thiolane-3-carboxylate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl thiolane-3-carboxylate is sourced from PubChem (CID 14981031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).