1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine

C13H27NS2 — CID 103346152

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNC(C(C)CC)C1CSC(C)C(C)S1
InChIInChI=1S/C13H27NS2/c1-6-9(3)13(14-7-2)12-8-15-10(4)11(5)16-12/h9-14H,6-8H2,1-5H3
InChIKeyUMBVJMBVXZCGEM-UHFFFAOYSA-N
MW261.50 g/mol
LogP3.64
Rot. Bonds5

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine

1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine (PubChem CID 103346152) has the molecular formula C13H27NS2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine
PubChem CID103346152
Molecular FormulaC13H27NS2
Molecular Weight261.50 g/mol
Exact Mass261.16
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNC(C(C)CC)C1CSC(C)C(C)S1
InChIInChI=1S/C13H27NS2/c1-6-9(3)13(14-7-2)12-8-15-10(4)11(5)16-12/h9-14H,6-8H2,1-5H3
InChIKeyUMBVJMBVXZCGEM-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylpropan-1-amine
CID 103346159
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine
CID 103346032
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-ethoxy-N-ethylethanamine
CID 103346227
N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346149
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylpropan-1-amine
CID 103345778
(1R)-1-(5,6-dimethyl-1,4-dithian-2-yl)propan-1-amine
CID 103347015
N-[1-(5,6-dimethyl-1,4-dithian-2-yl)-2-propan-2-yloxyethyl]propan-1-amine
CID 103346362
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193
N-[1-(5,6-dimethyl-1,4-dithian-2-yl)-2-methoxyethyl]propan-1-amine
CID 103346440
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395932
2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine
CID 103346179
[1-(5,6-dimethyl-1,4-dithian-2-yl)-2-ethoxyethyl]hydrazine
CID 103347217

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine (CID 103346152) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine is CCNC(C(C)CC)C1CSC(C)C(C)S1.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine?
The InChIKey is UMBVJMBVXZCGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS2/c1-6-9(3)13(14-7-2)12-8-15-10(4)11(5)16-12/h9-14H,6-8H2,1-5H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine?
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine has a molecular weight of 261.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine is sourced from PubChem (CID 103346152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).