[(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride

C11H20ClN3O3S — CID 44664682

IUPAC[(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
SMILESCCOC(=O)CSc1nnc([C@@H]([NH3+])C(C)CC)o1.[Cl-]
InChIInChI=1S/C11H19N3O3S.ClH/c1-4-7(3)9(12)10-13-14-11(17-10)18-6-8(15)16-5-2;/h7,9H,4-6,12H2,1-3H3;1H/t7?,9-;/m0./s1
InChIKeyCDMTWRBGQARGRX-ABKGKFHGSA-N
MW309.82 g/mol
LogP-1.94
Rot. Bonds7

About [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride

[(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride (PubChem CID 44664682) has the molecular formula C11H20ClN3O3S and a molecular weight of 309.82 g/mol. Its IUPAC name is [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
PubChem CID44664682
Molecular FormulaC11H20ClN3O3S
Molecular Weight309.82 g/mol
Exact Mass309.09
IUPAC Name[(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
SMILESCCOC(=O)CSc1nnc([C@@H]([NH3+])C(C)CC)o1.[Cl-]
InChIInChI=1S/C11H19N3O3S.ClH/c1-4-7(3)9(12)10-13-14-11(17-10)18-6-8(15)16-5-2;/h7,9H,4-6,12H2,1-3H3;1H/t7?,9-;/m0./s1
InChIKeyCDMTWRBGQARGRX-ABKGKFHGSA-N
XLogP-1.94
TPSA92.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride with MolForge

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Related Compounds

(1S)-1-[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 936166
2-({5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
CID 936397
ethyl ({5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate
CID 1955952
ethyl 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1975862
Ethyl {[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
CID 4972563
ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 17577190
2-[5-((1S)-1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-ylthio]acetamide, chloride
CID 20982716
(S)-1-(5-(ethylthio)-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine hydrochloride
CID 52994547
ethyl 2-((5-((1S,2R)-1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl)thio)acetate hydrochloride
CID 52995021
(S)-ethyl 2-((5-(1-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl)thio)acetate hydrochloride
CID 52995086
(S)-ethyl 2-((5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl)thio)acetate hydrochloride
CID 52995101
Ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 118741605

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride?
The IUPAC name of [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride (CID 44664682) is [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride?
The canonical SMILES for [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride is CCOC(=O)CSc1nnc([C@@H]([NH3+])C(C)CC)o1.[Cl-].
What is the InChIKey of [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride?
The InChIKey is CDMTWRBGQARGRX-ABKGKFHGSA-N. The full InChI is InChI=1S/C11H19N3O3S.ClH/c1-4-7(3)9(12)10-13-14-11(17-10)18-6-8(15)16-5-2;/h7,9H,4-6,12H2,1-3H3;1H/t7?,9-;/m0./s1.
What are the key properties of [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride?
[(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride has a molecular weight of 309.82 g/mol, XLogP of -1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride is sourced from PubChem (CID 44664682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).