tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate

C13H19NO2S2 — CID 135044732

IUPACtert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate
SMILESCc1ccc(SC2CN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C13H19NO2S2/c1-9-5-6-11(17-9)18-10-7-14(8-10)12(15)16-13(2,3)4/h5-6,10H,7-8H2,1-4H3
InChIKeyDUPOGTKUDXRXGC-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.77
Rot. Bonds2

About tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate

tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate (PubChem CID 135044732) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate
PubChem CID135044732
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Nametert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate
SMILESCc1ccc(SC2CN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C13H19NO2S2/c1-9-5-6-11(17-9)18-10-7-14(8-10)12(15)16-13(2,3)4/h5-6,10H,7-8H2,1-4H3
InChIKeyDUPOGTKUDXRXGC-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methyl-N-(thiophen-2-ylmethyl)carbamate
CID 63790264
tert-Butyl 3-(phenylthio)azetidine-1-carboxylate
CID 89768689
1-Azetidinecarboxylic acid, 3-(2-thienyl)-, 1,1-dimethylethyl ester
CID 165350176
1-Tert-butoxycarbonyl-4-(2-thienyl)ethynyl-1,2,3,6-tetrahydropyridine
CID 18942191
Tert-butyl methyl-(2-methyl-6-(thiophen-2-yl)hex-5-yn-2-yl)carbamate
CID 58124916
3-Thiophen-2-yl-2,5-dihydro-pyrrole-1-carboxylic acid tert-butyl ester
CID 68728006
4,4-Dimethyl-3-(thiophen-2-ylmethyl)-1,3-oxazetidin-2-one
CID 88974130
tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90440438
tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate
CID 123381581
tert-butyl N-pentyl-N-(2-thiophen-2-ylethyl)carbamate
CID 141068986
ethyl N-methyl-N-(3-thiophen-2-ylpropyl)carbamate
CID 142216499
2-(trimethyl-lambda4-sulfanyl)ethyl N-methyl-N-(3-thiophen-2-ylpropyl)carbamate
CID 153332307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate (CID 135044732) is tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate is Cc1ccc(SC2CN(C(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate?
The InChIKey is DUPOGTKUDXRXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-9-5-6-11(17-9)18-10-7-14(8-10)12(15)16-13(2,3)4/h5-6,10H,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate?
tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate is sourced from PubChem (CID 135044732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).