1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine

C12H23NS2 — CID 79965751

IUPAC1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CSCCS1
InChIInChI=1S/C12H23NS2/c1-4-5-13-11(8-10(2)3)12-9-14-6-7-15-12/h8,11-13H,4-7,9H2,1-3H3
InChIKeyKVQQFYJCKOUKAH-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.17
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine

1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 79965751) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
PubChem CID79965751
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CSCCS1
InChIInChI=1S/C12H23NS2/c1-4-5-13-11(8-10(2)3)12-9-14-6-7-15-12/h8,11-13H,4-7,9H2,1-3H3
InChIKeyKVQQFYJCKOUKAH-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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)-3-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine (CID 79965751) is 1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is KVQQFYJCKOUKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-4-5-13-11(8-10(2)3)12-9-14-6-7-15-12/h8,11-13H,4-7,9H2,1-3H3.
What are the key properties of 1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
1-(1,4-dithian-2-yl)-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 245.46 g/mol, XLogP of 3.17, 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)-3-methyl-N-propylbut-2-en-1-amine is sourced from PubChem (CID 79965751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).