N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine

C12H25NS — CID 107007127

IUPACN-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine
SMILESC=CCCCCCNCC(C)(C)SC
InChIInChI=1S/C12H25NS/c1-5-6-7-8-9-10-13-11-12(2,3)14-4/h5,13H,1,6-11H2,2-4H3
InChIKeyAMLNZFNGUYREIB-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.46
Rot. Bonds9

About N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine

N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine (PubChem CID 107007127) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine.

Molecular Properties

Compound NameN-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine
PubChem CID107007127
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC NameN-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine
SMILESC=CCCCCCNCC(C)(C)SC
InChIInChI=1S/C12H25NS/c1-5-6-7-8-9-10-13-11-12(2,3)14-4/h5,13H,1,6-11H2,2-4H3
InChIKeyAMLNZFNGUYREIB-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.46
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-(2,2-dimethylbutyl)hept-6-en-1-amine
CID 107007207
N-(2-methyl-2-methylsulfonylpropyl)hept-6-en-1-amine
CID 107006950
N-propylnon-8-en-1-amine
CID 107010151
N'-hept-6-enylethane-1,2-diamine
CID 107006766
N-(2-methylprop-2-enyl)hept-6-en-1-amine
CID 107007189
N-pent-4-enyloctan-1-amine
CID 79006791
N-(2-methoxyethyl)dec-9-en-1-amine
CID 107010461
N-octadec-17-enyloctadec-9-en-1-amine
CID 123898051
ethane;N-prop-2-enylpent-4-en-1-amine
CID 144890480
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
N-(2-bromoprop-2-enyl)hept-6-en-1-amine
CID 107007110

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine?
The IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine (CID 107007127) is N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine.
What is the SMILES notation for N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine?
The canonical SMILES for N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine is C=CCCCCCNCC(C)(C)SC.
What is the InChIKey of N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine?
The InChIKey is AMLNZFNGUYREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-5-6-7-8-9-10-13-11-12(2,3)14-4/h5,13H,1,6-11H2,2-4H3.
What are the key properties of N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine?
N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine has a molecular weight of 215.41 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-methylsulfanylpropyl)hept-6-en-1-amine is sourced from PubChem (CID 107007127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).