N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine

C13H25NS — CID 107006980

IUPACN-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine
SMILESC=CCCCCCNCC1(C)CCCS1
InChIInChI=1S/C13H25NS/c1-3-4-5-6-7-10-14-12-13(2)9-8-11-15-13/h3,14H,1,4-12H2,2H3
InChIKeyLSPZBDVYSDWVQH-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.61
Rot. Bonds8

About N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine

N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine (PubChem CID 107006980) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine
PubChem CID107006980
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine
SMILESC=CCCCCCNCC1(C)CCCS1
InChIInChI=1S/C13H25NS/c1-3-4-5-6-7-10-14-12-13(2)9-8-11-15-13/h3,14H,1,4-12H2,2H3
InChIKeyLSPZBDVYSDWVQH-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine
CID 80721859
N-[(2-methylthiolan-2-yl)methyl]decan-1-amine
CID 80721703
2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile
CID 80721565
1-[(hept-6-enylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 107006902
3-(2-methoxyethoxy)-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 103409591
1-[(hept-6-enylamino)methyl]cycloheptan-1-ol
CID 107006904
N-hept-6-enyl-1-methylcyclopentan-1-amine
CID 107006665
3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 80721869
1-(2-methylthiolan-2-yl)oct-7-enylhydrazine
CID 107013114
N-[(2-methylthiolan-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 80722611
1-[[(2-methylthiolan-2-yl)methylamino]methyl]cycloheptan-1-ol
CID 80721571
2-methyl-N-[(2-methylthiolan-2-yl)methyl]butan-1-amine
CID 80722889

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine (CID 107006980) is N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine is C=CCCCCCNCC1(C)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine?
The InChIKey is LSPZBDVYSDWVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-3-4-5-6-7-10-14-12-13(2)9-8-11-15-13/h3,14H,1,4-12H2,2H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine?
N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine is sourced from PubChem (CID 107006980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).