tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate

C13H23NO2S — CID 177117093

IUPACtert-butyl 3-(thian-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CCCCS2)C1
InChIInChI=1S/C13H23NO2S/c1-13(2,3)16-12(15)14-8-10(9-14)11-6-4-5-7-17-11/h10-11H,4-9H2,1-3H3
InChIKeyJEARVAIEVLWLRL-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate

tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate (PubChem CID 177117093) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(thian-2-yl)azetidine-1-carboxylate
PubChem CID177117093
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Nametert-butyl 3-(thian-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CCCCS2)C1
InChIInChI=1S/C13H23NO2S/c1-13(2,3)16-12(15)14-8-10(9-14)11-6-4-5-7-17-11/h10-11H,4-9H2,1-3H3
InChIKeyJEARVAIEVLWLRL-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate (CID 177117093) is tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C2CCCCS2)C1.
What is the InChIKey of tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate?
The InChIKey is JEARVAIEVLWLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-13(2,3)16-12(15)14-8-10(9-14)11-6-4-5-7-17-11/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate?
tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate has a molecular weight of 257.40 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(thian-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 177117093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).