(3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine

C9H15NS — CID 89146385

IUPAC(3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
SMILESC#CN[C@@H](CCSC)C(=C)C
InChIInChI=1S/C9H15NS/c1-5-10-9(8(2)3)6-7-11-4/h1,9-10H,2,6-7H2,3-4H3/t9-/m0/s1
InChIKeyMRFKCAMCTSPGDY-VIFPVBQESA-N
MW169.29 g/mol
LogP1.86
Rot. Bonds5

About (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine

(3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine (PubChem CID 89146385) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine.

Molecular Properties

Compound Name(3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
PubChem CID89146385
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
SMILESC#CN[C@@H](CCSC)C(=C)C
InChIInChI=1S/C9H15NS/c1-5-10-9(8(2)3)6-7-11-4/h1,9-10H,2,6-7H2,3-4H3/t9-/m0/s1
InChIKeyMRFKCAMCTSPGDY-VIFPVBQESA-N
XLogP1.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine?
The IUPAC name of (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine (CID 89146385) is (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine.
What is the SMILES notation for (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine?
The canonical SMILES for (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine is C#CN[C@@H](CCSC)C(=C)C.
What is the InChIKey of (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine?
The InChIKey is MRFKCAMCTSPGDY-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15NS/c1-5-10-9(8(2)3)6-7-11-4/h1,9-10H,2,6-7H2,3-4H3/t9-/m0/s1.
What are the key properties of (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine?
(3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine has a molecular weight of 169.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethynyl-2-methyl-5-methylsulfanylpent-1-en-3-amine is sourced from PubChem (CID 89146385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).