About N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine
N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine (PubChem CID 174139657) has the molecular formula C6H16N2S
and a molecular weight of 148.28 g/mol. Its IUPAC name is N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine.
Molecular Properties
| Compound Name | N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine |
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| PubChem CID | 174139657 |
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| Molecular Formula | C6H16N2S |
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| Molecular Weight | 148.28 g/mol |
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| Exact Mass | 148.10 |
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| IUPAC Name | N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine |
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| SMILES | CCCNCS[C@H](C)N |
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| InChI | InChI=1S/C6H16N2S/c1-3-4-8-5-9-6(2)7/h6,8H,3-5,7H2,1-2H3/t6-/m1/s1 |
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| InChIKey | CQUGLEKQMSZKMD-ZCFIWIBFSA-N |
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| XLogP | 0.98 |
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| TPSA | 38.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 148.28 |
| LogP ≤ 5 | 0.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine?
The IUPAC name of N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine (CID 174139657) is N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine.
What is the SMILES notation for N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine?
The canonical SMILES for N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine is CCCNCS[C@H](C)N.
What is the InChIKey of N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine?
The InChIKey is CQUGLEKQMSZKMD-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H16N2S/c1-3-4-8-5-9-6(2)7/h6,8H,3-5,7H2,1-2H3/t6-/m1/s1.
What are the key properties of N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine?
N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine has a molecular weight of 148.28 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-1-aminoethyl]sulfanylmethyl]propan-1-amine is sourced from PubChem (CID 174139657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).