2-(4-methylnonylamino)ethanethiol

C12H27NS — CID 166797249

IUPAC2-(4-methylnonylamino)ethanethiol
SMILESCCCCCC(C)CCCNCCS
InChIInChI=1S/C12H27NS/c1-3-4-5-7-12(2)8-6-9-13-10-11-14/h12-14H,3-11H2,1-2H3
InChIKeyHNMOQHMOBMUGDG-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.50
Rot. Bonds10

About 2-(4-methylnonylamino)ethanethiol

2-(4-methylnonylamino)ethanethiol (PubChem CID 166797249) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 2-(4-methylnonylamino)ethanethiol.

Molecular Properties

Compound Name2-(4-methylnonylamino)ethanethiol
PubChem CID166797249
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name2-(4-methylnonylamino)ethanethiol
SMILESCCCCCC(C)CCCNCCS
InChIInChI=1S/C12H27NS/c1-3-4-5-7-12(2)8-6-9-13-10-11-14/h12-14H,3-11H2,1-2H3
InChIKeyHNMOQHMOBMUGDG-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-methyl-N-propyltridecan-1-amine
CID 123278261
5-methyl-N-propylnonan-1-amine
CID 123719528
N-butyl-N'-(4-methylhexyl)ethane-1,2-diamine
CID 138527062
(11R,17S)-11,17-dimethylhentriacontane
CID 11762375
12,22-dimethylhexatriacontane
CID 6430382
10,18-dimethyloctacosane
CID 86203537
(7R)-7-methyltetradecane
CID 163036465
9,21-dimethyldotriacontane
CID 6430458
6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylnonylamino)ethanethiol?
The IUPAC name of 2-(4-methylnonylamino)ethanethiol (CID 166797249) is 2-(4-methylnonylamino)ethanethiol.
What is the SMILES notation for 2-(4-methylnonylamino)ethanethiol?
The canonical SMILES for 2-(4-methylnonylamino)ethanethiol is CCCCCC(C)CCCNCCS.
What is the InChIKey of 2-(4-methylnonylamino)ethanethiol?
The InChIKey is HNMOQHMOBMUGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-3-4-5-7-12(2)8-6-9-13-10-11-14/h12-14H,3-11H2,1-2H3.
What are the key properties of 2-(4-methylnonylamino)ethanethiol?
2-(4-methylnonylamino)ethanethiol has a molecular weight of 217.42 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylnonylamino)ethanethiol is sourced from PubChem (CID 166797249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).