N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine

C13H25NS2 — CID 103346149

IUPACN-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(C1CCC1)C1CSC(C)C(C)S1
InChIInChI=1S/C13H25NS2/c1-4-14-13(11-6-5-7-11)12-8-15-9(2)10(3)16-12/h9-14H,4-8H2,1-3H3
InChIKeyAGLMYPJOWFXOPZ-UHFFFAOYSA-N
MW259.48 g/mol
LogP3.39
Rot. Bonds4

About N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine

N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 103346149) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID103346149
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC NameN-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(C1CCC1)C1CSC(C)C(C)S1
InChIInChI=1S/C13H25NS2/c1-4-14-13(11-6-5-7-11)12-8-15-9(2)10(3)16-12/h9-14H,4-8H2,1-3H3
InChIKeyAGLMYPJOWFXOPZ-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 121553511
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3-Cyclobutylthiomorpholine
CID 105430849
6,7-Dimethyl-1,4-dithia-8-aza-spiro[4.5]decane
CID 6420750
N-(4-methylcyclohexyl)thian-4-amine
CID 43394875
N-(thian-4-ylmethyl)propan-2-amine
CID 58786892
3-[2-(Ethylsulfanyl)ethyl]piperidine
CID 62356022
4-Ethyl-2-thia-7-azabicyclo[4.2.0]octane
CID 89010388
9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine
CID 91108529
3-(2-Methylbutyl)thiomorpholine
CID 123288407
N-[1-[4-(trimethyl-lambda4-sulfanyl)cyclohexyl]ethyl]propan-2-amine
CID 123593669
4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine
CID 123710409

Frequently Asked Questions

What is the IUPAC name of N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine (CID 103346149) is N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(C1CCC1)C1CSC(C)C(C)S1.
What is the InChIKey of N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is AGLMYPJOWFXOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS2/c1-4-14-13(11-6-5-7-11)12-8-15-9(2)10(3)16-12/h9-14H,4-8H2,1-3H3.
What are the key properties of N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 259.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclobutyl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 103346149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).