3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine

C8H18N2S — CID 66219978

IUPAC3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine
SMILESNCCCSCC1CCNC1
InChIInChI=1S/C8H18N2S/c9-3-1-5-11-7-8-2-4-10-6-8/h8,10H,1-7,9H2
InChIKeyBRKUJHFPDPUSFJ-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.68
Rot. Bonds5

About 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine

3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine (PubChem CID 66219978) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine
PubChem CID66219978
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine
SMILESNCCCSCC1CCNC1
InChIInChI=1S/C8H18N2S/c9-3-1-5-11-7-8-2-4-10-6-8/h8,10H,1-7,9H2
InChIKeyBRKUJHFPDPUSFJ-UHFFFAOYSA-N
XLogP0.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.68
H-Bond Donors ≤ 52
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 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine?
The IUPAC name of 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine (CID 66219978) is 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine is NCCCSCC1CCNC1.
What is the InChIKey of 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine?
The InChIKey is BRKUJHFPDPUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c9-3-1-5-11-7-8-2-4-10-6-8/h8,10H,1-7,9H2.
What are the key properties of 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine?
3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine has a molecular weight of 174.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-3-ylmethylsulfanyl)propan-1-amine is sourced from PubChem (CID 66219978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).