(3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine

C7H16N2S — CID 174377438

IUPAC(3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine
SMILESCCN[C@@H]1CN(S)C[C@H]1C
InChIInChI=1S/C7H16N2S/c1-3-8-7-5-9(10)4-6(7)2/h6-8,10H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyOYXSTMKCTNJZDT-RNFRBKRXSA-N
MW160.29 g/mol
LogP0.76
Rot. Bonds2

About (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine

(3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine (PubChem CID 174377438) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine
PubChem CID174377438
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name(3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine
SMILESCCN[C@@H]1CN(S)C[C@H]1C
InChIInChI=1S/C7H16N2S/c1-3-8-7-5-9(10)4-6(7)2/h6-8,10H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyOYXSTMKCTNJZDT-RNFRBKRXSA-N
XLogP0.76
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine (CID 174377438) is (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine is CCN[C@@H]1CN(S)C[C@H]1C.
What is the InChIKey of (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine?
The InChIKey is OYXSTMKCTNJZDT-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H16N2S/c1-3-8-7-5-9(10)4-6(7)2/h6-8,10H,3-5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine?
(3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine has a molecular weight of 160.29 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-ethyl-4-methyl-1-sulfanylpyrrolidin-3-amine is sourced from PubChem (CID 174377438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).