1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine

C10H19NS2 — CID 79966034

IUPAC1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine
SMILESC=CC(NCCC)C1CSCCS1
InChIInChI=1S/C10H19NS2/c1-3-5-11-9(4-2)10-8-12-6-7-13-10/h4,9-11H,2-3,5-8H2,1H3
InChIKeyWQGQMYAIESEPNV-UHFFFAOYSA-N
MW217.40 g/mol
LogP2.39
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine

1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine (PubChem CID 79966034) has the molecular formula C10H19NS2 and a molecular weight of 217.40 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine
PubChem CID79966034
Molecular FormulaC10H19NS2
Molecular Weight217.40 g/mol
Exact Mass217.10
IUPAC Name1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine
SMILESC=CC(NCCC)C1CSCCS1
InChIInChI=1S/C10H19NS2/c1-3-5-11-9(4-2)10-8-12-6-7-13-10/h4,9-11H,2-3,5-8H2,1H3
InChIKeyWQGQMYAIESEPNV-UHFFFAOYSA-N
XLogP2.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine (CID 79966034) is 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine is C=CC(NCCC)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine?
The InChIKey is WQGQMYAIESEPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS2/c1-3-5-11-9(4-2)10-8-12-6-7-13-10/h4,9-11H,2-3,5-8H2,1H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine?
1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine has a molecular weight of 217.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79966034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).