1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine

C14H29NOS2 — CID 114856771

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)C1SCCSC1CC
InChIInChI=1S/C14H29NOS2/c1-4-8-15-12(7-6-9-16-3)14-13(5-2)17-10-11-18-14/h12-15H,4-11H2,1-3H3
InChIKeyDCXJHUGDKUJISJ-UHFFFAOYSA-N
MW291.53 g/mol
LogP3.41
Rot. Bonds9

About 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine

1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine (PubChem CID 114856771) has the molecular formula C14H29NOS2 and a molecular weight of 291.53 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine
PubChem CID114856771
Molecular FormulaC14H29NOS2
Molecular Weight291.53 g/mol
Exact Mass291.17
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)C1SCCSC1CC
InChIInChI=1S/C14H29NOS2/c1-4-8-15-12(7-6-9-16-3)14-13(5-2)17-10-11-18-14/h12-15H,4-11H2,1-3H3
InChIKeyDCXJHUGDKUJISJ-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine
CID 115388185
1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 115517599
N-[2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 113299761
N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine
CID 114856760
1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine
CID 115387777
1-(2-ethylcyclohexyl)-4-methoxy-N-propylbutan-1-amine
CID 65092174
N-[1-(3-ethyl-1,4-dithian-2-yl)-2-pyridin-2-ylethyl]propan-1-amine
CID 115388154
1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 115388166
4-methoxy-1-(5-methyloxolan-2-yl)-N-propylbutan-1-amine
CID 105054940
N-[1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 115388237
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine
CID 115388037
5,5,5-trifluoro-1-(3-methyl-1,4-dithian-2-yl)-N-propylpentan-1-amine
CID 115517593

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine (CID 114856771) is 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine is CCCNC(CCCOC)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine?
The InChIKey is DCXJHUGDKUJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NOS2/c1-4-8-15-12(7-6-9-16-3)14-13(5-2)17-10-11-18-14/h12-15H,4-11H2,1-3H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine?
1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine has a molecular weight of 291.53 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine is sourced from PubChem (CID 114856771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).