tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate

C11H20N4O2S — CID 129370778

IUPACtert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate
SMILESCC(C)n1nnnc1S[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N4O2S/c1-7(2)15-10(12-13-14-15)18-8(3)9(16)17-11(4,5)6/h7-8H,1-6H3/t8-/m1/s1
InChIKeyMIUTVCLVGGZRGQ-MRVPVSSYSA-N
MW272.37 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate

tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate (PubChem CID 129370778) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate
PubChem CID129370778
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Nametert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate
SMILESCC(C)n1nnnc1S[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N4O2S/c1-7(2)15-10(12-13-14-15)18-8(3)9(16)17-11(4,5)6/h7-8H,1-6H3/t8-/m1/s1
InChIKeyMIUTVCLVGGZRGQ-MRVPVSSYSA-N
XLogP2.08
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-tert-butyl-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 41273581
(2S)-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 26006001
(2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 26006002
(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
CID 27139260
N-(4-chlorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 51245310
tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate
CID 64688515
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-methylpropanamide
CID 9379297
(2R)-N-[(4-methylphenyl)methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 27139796
N-(phenylcarbamoyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 46682398
tert-butyl 2-(1-tert-butyltetrazol-5-yl)sulfanylacetate
CID 47124210
(2R)-N-(benzylcarbamoyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 40804725
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one
CID 46638786

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate?
The IUPAC name of tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate (CID 129370778) is tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate is CC(C)n1nnnc1S[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate?
The InChIKey is MIUTVCLVGGZRGQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-7(2)15-10(12-13-14-15)18-8(3)9(16)17-11(4,5)6/h7-8H,1-6H3/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate?
tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate has a molecular weight of 272.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 129370778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).