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

C9H17NS2 — CID 79971966

IUPAC1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine
SMILESC=CC(NCC)C1CSCCS1
InChIInChI=1S/C9H17NS2/c1-3-8(10-4-2)9-7-11-5-6-12-9/h3,8-10H,1,4-7H2,2H3
InChIKeyDLJXXSDCOOSMFT-UHFFFAOYSA-N
MW203.38 g/mol
LogP2.00
Rot. Bonds4

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

1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine (PubChem CID 79971966) has the molecular formula C9H17NS2 and a molecular weight of 203.38 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine
PubChem CID79971966
Molecular FormulaC9H17NS2
Molecular Weight203.38 g/mol
Exact Mass203.08
IUPAC Name1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine
SMILESC=CC(NCC)C1CSCCS1
InChIInChI=1S/C9H17NS2/c1-3-8(10-4-2)9-7-11-5-6-12-9/h3,8-10H,1,4-7H2,2H3
InChIKeyDLJXXSDCOOSMFT-UHFFFAOYSA-N
XLogP2.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.38
LogP ≤ 52.00
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-ethylprop-2-en-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine (CID 79971966) is 1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine is C=CC(NCC)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine?
The InChIKey is DLJXXSDCOOSMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS2/c1-3-8(10-4-2)9-7-11-5-6-12-9/h3,8-10H,1,4-7H2,2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine?
1-(1,4-dithian-2-yl)-N-ethylprop-2-en-1-amine has a molecular weight of 203.38 g/mol, XLogP of 2.00, 4 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-ethylprop-2-en-1-amine is sourced from PubChem (CID 79971966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).