1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine

C11H21NS2 — CID 79971805

IUPAC1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)C1CSCCS1
InChIInChI=1S/C11H21NS2/c1-4-12-10(7-9(2)3)11-8-13-5-6-14-11/h7,10-12H,4-6,8H2,1-3H3
InChIKeyNUNPGFIPOLIDQX-UHFFFAOYSA-N
MW231.43 g/mol
LogP2.78
Rot. Bonds4

About 1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine

1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine (PubChem CID 79971805) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine
PubChem CID79971805
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)C1CSCCS1
InChIInChI=1S/C11H21NS2/c1-4-12-10(7-9(2)3)11-8-13-5-6-14-11/h7,10-12H,4-6,8H2,1-3H3
InChIKeyNUNPGFIPOLIDQX-UHFFFAOYSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 52.78
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-ethyl-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine (CID 79971805) is 1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine is CCNC(C=C(C)C)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine?
The InChIKey is NUNPGFIPOLIDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS2/c1-4-12-10(7-9(2)3)11-8-13-5-6-14-11/h7,10-12H,4-6,8H2,1-3H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine?
1-(1,4-dithian-2-yl)-N-ethyl-3-methylbut-2-en-1-amine has a molecular weight of 231.43 g/mol, XLogP of 2.78, 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-ethyl-3-methylbut-2-en-1-amine is sourced from PubChem (CID 79971805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).