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

C12H25NS2 — CID 103346032

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)C1CSC(C)C(C)S1
InChIInChI=1S/C12H25NS2/c1-5-7-11(13-6-2)12-8-14-9(3)10(4)15-12/h9-13H,5-8H2,1-4H3
InChIKeyVUVZITXCFGBSKN-UHFFFAOYSA-N
MW247.47 g/mol
LogP3.39
Rot. Bonds5

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

1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine (PubChem CID 103346032) has the molecular formula C12H25NS2 and a molecular weight of 247.47 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine
PubChem CID103346032
Molecular FormulaC12H25NS2
Molecular Weight247.47 g/mol
Exact Mass247.14
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)C1CSC(C)C(C)S1
InChIInChI=1S/C12H25NS2/c1-5-7-11(13-6-2)12-8-14-9(3)10(4)15-12/h9-13H,5-8H2,1-4H3
InChIKeyVUVZITXCFGBSKN-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,6-dimethyl-1,4-dithian-2-yl)-2-ethoxy-N-ethylethanamine
CID 103346227
2-(2,6-dichlorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine
CID 103346163
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-methylpropan-1-amine
CID 103345778
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)-N-ethyl-2-methylbutan-1-amine
CID 103346152
N-[1-(5,6-dimethyl-1,4-dithian-2-yl)-2-methoxyethyl]propan-1-amine
CID 103346440
N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346149
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-[(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 103346089
2-cyclopropyl-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 103345724

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine (CID 103346032) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine is CCCC(NCC)C1CSC(C)C(C)S1.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine?
The InChIKey is VUVZITXCFGBSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS2/c1-5-7-11(13-6-2)12-8-14-9(3)10(4)15-12/h9-13H,5-8H2,1-4H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine?
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine has a molecular weight of 247.47 g/mol, XLogP of 3.39, 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-ethylbutan-1-amine is sourced from PubChem (CID 103346032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).