(5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine

C12H25NS2 — CID 54040584

IUPAC(5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine
SMILESCCNC1CS[C@H](CCCSC(C)C)C1
InChIInChI=1S/C12H25NS2/c1-4-13-11-8-12(15-9-11)6-5-7-14-10(2)3/h10-13H,4-9H2,1-3H3/t11?,12-/m1/s1
InChIKeyLMAPVNNOBMXWAZ-PIJUOVFKSA-N
MW247.47 g/mol
LogP3.39
Rot. Bonds7

About (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine

(5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine (PubChem CID 54040584) has the molecular formula C12H25NS2 and a molecular weight of 247.47 g/mol. Its IUPAC name is (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine.

Molecular Properties

Compound Name(5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine
PubChem CID54040584
Molecular FormulaC12H25NS2
Molecular Weight247.47 g/mol
Exact Mass247.14
IUPAC Name(5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine
SMILESCCNC1CS[C@H](CCCSC(C)C)C1
InChIInChI=1S/C12H25NS2/c1-4-13-11-8-12(15-9-11)6-5-7-14-10(2)3/h10-13H,4-9H2,1-3H3/t11?,12-/m1/s1
InChIKeyLMAPVNNOBMXWAZ-PIJUOVFKSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine?
The IUPAC name of (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine (CID 54040584) is (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine.
What is the SMILES notation for (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine?
The canonical SMILES for (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine is CCNC1CS[C@H](CCCSC(C)C)C1.
What is the InChIKey of (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine?
The InChIKey is LMAPVNNOBMXWAZ-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H25NS2/c1-4-13-11-8-12(15-9-11)6-5-7-14-10(2)3/h10-13H,4-9H2,1-3H3/t11?,12-/m1/s1.
What are the key properties of (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine?
(5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine has a molecular weight of 247.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-ethyl-5-(3-propan-2-ylsulfanylpropyl)thiolan-3-amine is sourced from PubChem (CID 54040584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).