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

C12H23NS2 — CID 79966232

IUPAC1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine
SMILESC=CCCC(NCCC)C1CSCCS1
InChIInChI=1S/C12H23NS2/c1-3-5-6-11(13-7-4-2)12-10-14-8-9-15-12/h3,11-13H,1,4-10H2,2H3
InChIKeyAKYNJDNBXSAIDO-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.17
Rot. Bonds7

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

1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine (PubChem CID 79966232) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine
PubChem CID79966232
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine
SMILESC=CCCC(NCCC)C1CSCCS1
InChIInChI=1S/C12H23NS2/c1-3-5-6-11(13-7-4-2)12-10-14-8-9-15-12/h3,11-13H,1,4-10H2,2H3
InChIKeyAKYNJDNBXSAIDO-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.17
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-propylpent-4-en-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine (CID 79966232) is 1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine is C=CCCC(NCCC)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine?
The InChIKey is AKYNJDNBXSAIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-3-5-6-11(13-7-4-2)12-10-14-8-9-15-12/h3,11-13H,1,4-10H2,2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine?
1-(1,4-dithian-2-yl)-N-propylpent-4-en-1-amine has a molecular weight of 245.46 g/mol, XLogP of 3.17, 7 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-propylpent-4-en-1-amine is sourced from PubChem (CID 79966232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).