3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine

C13H25NS — CID 115728216

IUPAC3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine
SMILESC=CCC(C)C(C)NCC1(C)CCCS1
InChIInChI=1S/C13H25NS/c1-5-7-11(2)12(3)14-10-13(4)8-6-9-15-13/h5,11-12,14H,1,6-10H2,2-4H3
InChIKeyJBCOXEAKKLRDFP-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.46
Rot. Bonds6

About 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine

3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine (PubChem CID 115728216) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine.

Molecular Properties

Compound Name3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine
PubChem CID115728216
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine
SMILESC=CCC(C)C(C)NCC1(C)CCCS1
InChIInChI=1S/C13H25NS/c1-5-7-11(2)12(3)14-10-13(4)8-6-9-15-13/h5,11-12,14H,1,6-10H2,2-4H3
InChIKeyJBCOXEAKKLRDFP-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine with MolForge

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Launch Full Analysis

Related Compounds

6-Methyl-3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine
CID 44447164
N-ethyl-5-prop-2-enylthiolan-3-amine
CID 57017771
2-methyl-N,2-dipropyl-3H-thiophen-3-amine
CID 57027759
2-methyl-N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-1-amine
CID 57186297
N-ethyl-2-methyl-2-propyl-3H-thiophen-3-amine
CID 57262193
N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-2-amine
CID 57284310
2-Pentyl-5,5-bis(prop-2-enyl)-1,3-thiazolidine
CID 69921126
N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine
CID 91535702
4-Methyl-2-(1-methylsulfanylethenyl)pyrrolidine
CID 123498185
3-(1-ethylsulfanylethyl)-N-oct-7-en-2-yl-5-thiabicyclo[2.1.0]pentan-2-amine
CID 123976331
1-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N-ethylethanamine
CID 130217337
(Z)-7-ethylsulfanyl-N,5-dimethylhept-6-en-3-amine
CID 146226420

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine?
The IUPAC name of 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine (CID 115728216) is 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine.
What is the SMILES notation for 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine?
The canonical SMILES for 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine is C=CCC(C)C(C)NCC1(C)CCCS1.
What is the InChIKey of 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine?
The InChIKey is JBCOXEAKKLRDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-5-7-11(2)12(3)14-10-13(4)8-6-9-15-13/h5,11-12,14H,1,6-10H2,2-4H3.
What are the key properties of 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine?
3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine has a molecular weight of 227.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-methylthiolan-2-yl)methyl]hex-5-en-2-amine is sourced from PubChem (CID 115728216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).