1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine

C7H14N2S — CID 59990578

IUPAC1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CC[C@H](SC)C1
InChIInChI=1S/C7H14N2S/c1-6(8)9-4-3-7(5-9)10-2/h7-8H,3-5H2,1-2H3/b8-6+/t7-/m0/s1
InChIKeyBTBNFXRDVXHCHC-DGUDBNDOSA-N
MW158.27 g/mol
LogP1.42
Rot. Bonds1

About 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine

1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine (PubChem CID 59990578) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine.

Molecular Properties

Compound Name1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine
PubChem CID59990578
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CC[C@H](SC)C1
InChIInChI=1S/C7H14N2S/c1-6(8)9-4-3-7(5-9)10-2/h7-8H,3-5H2,1-2H3/b8-6+/t7-/m0/s1
InChIKeyBTBNFXRDVXHCHC-DGUDBNDOSA-N
XLogP1.42
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine?
The IUPAC name of 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine (CID 59990578) is 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine.
What is the SMILES notation for 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine?
The canonical SMILES for 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine is [H]/N=C(\C)N1CC[C@H](SC)C1.
What is the InChIKey of 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine?
The InChIKey is BTBNFXRDVXHCHC-DGUDBNDOSA-N. The full InChI is InChI=1S/C7H14N2S/c1-6(8)9-4-3-7(5-9)10-2/h7-8H,3-5H2,1-2H3/b8-6+/t7-/m0/s1.
What are the key properties of 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine?
1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine has a molecular weight of 158.27 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine is sourced from PubChem (CID 59990578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).