(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C9H17N3OS — CID 104880721

IUPAC(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCSCc1noc([C@@H](N)CC(C)C)n1
InChIInChI=1S/C9H17N3OS/c1-6(2)4-7(10)9-11-8(5-14-3)12-13-9/h6-7H,4-5,10H2,1-3H3/t7-/m0/s1
InChIKeyRPXJKYCSKGIACV-ZETCQYMHSA-N
MW215.32 g/mol
LogP1.98
Rot. Bonds5

About (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104880721) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104880721
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCSCc1noc([C@@H](N)CC(C)C)n1
InChIInChI=1S/C9H17N3OS/c1-6(2)4-7(10)9-11-8(5-14-3)12-13-9/h6-7H,4-5,10H2,1-3H3/t7-/m0/s1
InChIKeyRPXJKYCSKGIACV-ZETCQYMHSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904166
(1R)-3-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904168
(1R)-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904228
(1R)-2,2-dimethyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94552169
(1R)-3-methyl-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 94400325
ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79475320
3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222613
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540079
3-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43108532
(1R)-1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 106814666
1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65094593
(1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104880958

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104880721) is (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CSCc1noc([C@@H](N)CC(C)C)n1.
What is the InChIKey of (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is RPXJKYCSKGIACV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-6(2)4-7(10)9-11-8(5-14-3)12-13-9/h6-7H,4-5,10H2,1-3H3/t7-/m0/s1.
What are the key properties of (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 215.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104880721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).