(1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine

C9H17N3OS — CID 931351

IUPAC(1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine
SMILESCCSc1nnc([C@@H](N)[C@H](C)CC)o1
InChIInChI=1S/C9H17N3OS/c1-4-6(3)7(10)8-11-12-9(13-8)14-5-2/h6-7H,4-5,10H2,1-3H3/t6-,7+/m1/s1
InChIKeyPSDNMKUJLVDJOH-RQJHMYQMSA-N
MW215.32 g/mol
LogP2.23
Rot. Bonds5

About (1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine

(1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine (PubChem CID 931351) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is (1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine
PubChem CID931351
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name(1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine
SMILESCCSc1nnc([C@@H](N)[C@H](C)CC)o1
InChIInChI=1S/C9H17N3OS/c1-4-6(3)7(10)8-11-12-9(13-8)14-5-2/h6-7H,4-5,10H2,1-3H3/t6-,7+/m1/s1
InChIKeyPSDNMKUJLVDJOH-RQJHMYQMSA-N
XLogP2.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-2-methylpropyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N,N-dimethylacetamide
CID 938432
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-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,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine?
The IUPAC name of (1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine (CID 931351) is (1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine.
What is the SMILES notation for (1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine?
The canonical SMILES for (1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine is CCSc1nnc([C@@H](N)[C@H](C)CC)o1.
What is the InChIKey of (1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine?
The InChIKey is PSDNMKUJLVDJOH-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-4-6(3)7(10)8-11-12-9(13-8)14-5-2/h6-7H,4-5,10H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of (1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine?
(1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine has a molecular weight of 215.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine is sourced from PubChem (CID 931351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).