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

C10H17N3OS2 — CID 104915448

IUPAC(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@H](N)c1nc(C2SCCSC2C)no1
InChIInChI=1S/C10H17N3OS2/c1-3-7(11)10-12-9(13-14-10)8-6(2)15-4-5-16-8/h6-8H,3-5,11H2,1-2H3/t6?,7-,8?/m0/s1
InChIKeyQRMLUZZBPAKOTD-WTIBDHCWSA-N
MW259.40 g/mol
LogP2.39
Rot. Bonds3

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

(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 104915448) has the molecular formula C10H17N3OS2 and a molecular weight of 259.40 g/mol. Its IUPAC name is (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID104915448
Molecular FormulaC10H17N3OS2
Molecular Weight259.40 g/mol
Exact Mass259.08
IUPAC Name(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@H](N)c1nc(C2SCCSC2C)no1
InChIInChI=1S/C10H17N3OS2/c1-3-7(11)10-12-9(13-14-10)8-6(2)15-4-5-16-8/h6-8H,3-5,11H2,1-2H3/t6?,7-,8?/m0/s1
InChIKeyQRMLUZZBPAKOTD-WTIBDHCWSA-N
XLogP2.39
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine with MolForge

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Related Compounds

1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115385015
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 113299900
(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505
2-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115389102
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 115385390
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115384970
(1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880761
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79962698
3-ethyl-5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115385181
N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 115385146
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 115385316

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 104915448) is (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC[C@H](N)c1nc(C2SCCSC2C)no1.
What is the InChIKey of (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is QRMLUZZBPAKOTD-WTIBDHCWSA-N. The full InChI is InChI=1S/C10H17N3OS2/c1-3-7(11)10-12-9(13-14-10)8-6(2)15-4-5-16-8/h6-8H,3-5,11H2,1-2H3/t6?,7-,8?/m0/s1.
What are the key properties of (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 259.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 104915448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).