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

C11H21N3OS — CID 104900136

IUPAC(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCSCc1noc([C@@H](N)C(C)CC)n1
InChIInChI=1S/C11H21N3OS/c1-4-6-16-7-9-13-11(15-14-9)10(12)8(3)5-2/h8,10H,4-7,12H2,1-3H3/t8?,10-/m0/s1
InChIKeyHVPZCCFJKFPDOC-HTLJXXAVSA-N
MW243.38 g/mol
LogP2.76
Rot. Bonds7

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

(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104900136) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is (1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104900136
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCSCc1noc([C@@H](N)C(C)CC)n1
InChIInChI=1S/C11H21N3OS/c1-4-6-16-7-9-13-11(15-14-9)10(12)8(3)5-2/h8,10H,4-7,12H2,1-3H3/t8?,10-/m0/s1
InChIKeyHVPZCCFJKFPDOC-HTLJXXAVSA-N
XLogP2.76
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904168
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65133449
(1R)-3-methylsulfanyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909461
2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104900337
(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900198
phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65129508
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900190
cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65130103
N-propyl-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65134533
(1S)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104881157
4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 65129613
1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65134650

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104900136) is (1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCCSCc1noc([C@@H](N)C(C)CC)n1.
What is the InChIKey of (1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is HVPZCCFJKFPDOC-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-4-6-16-7-9-13-11(15-14-9)10(12)8(3)5-2/h8,10H,4-7,12H2,1-3H3/t8?,10-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 243.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104900136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).