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

C13H25NS2 — CID 115388166

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)C1SCCSC1CC
InChIInChI=1S/C13H25NS2/c1-5-7-14-12(10(3)4)13-11(6-2)15-8-9-16-13/h11-14H,3,5-9H2,1-2,4H3
InChIKeyYYBYINRDULXINH-UHFFFAOYSA-N
MW259.48 g/mol
LogP3.56
Rot. Bonds6

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

1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 115388166) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID115388166
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)C1SCCSC1CC
InChIInChI=1S/C13H25NS2/c1-5-7-14-12(10(3)4)13-11(6-2)15-8-9-16-13/h11-14H,3,5-9H2,1-2,4H3
InChIKeyYYBYINRDULXINH-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
CID 88539134
(3S)-N-methyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 88543586
(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine
CID 89062407
(2S)-3-methylidene-2-(2-methylsulfanylethyl)piperidine
CID 89180058
(3S)-N-ethyl-5-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine
CID 89215267
(3S)-N,5-dimethyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine
CID 89259306
(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine
CID 89354545
(3S)-2-methyl-5-methylsulfanyl-N-propylpent-1-en-3-amine
CID 89375942
(3S)-2-methyl-5-methylsulfanyl-N-pentylpent-1-en-3-amine
CID 89733499
N-methyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 89738367
(3S)-N-ethyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 89976814
6-Methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
CID 91482375

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine (CID 115388166) is 1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine is C=C(C)C(NCCC)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is YYBYINRDULXINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS2/c1-5-7-14-12(10(3)4)13-11(6-2)15-8-9-16-13/h11-14H,3,5-9H2,1-2,4H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 259.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 115388166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).