2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine

C13H27NS — CID 102641599

IUPAC2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
SMILESC=CC(C)(CCSCC)CNCC(C)C
InChIInChI=1S/C13H27NS/c1-6-13(5,8-9-15-7-2)11-14-10-12(3)4/h6,12,14H,1,7-11H2,2-5H3
InChIKeyNCDNHLJJMAXIML-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.57
Rot. Bonds9

About 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine

2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine (PubChem CID 102641599) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
PubChem CID102641599
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
SMILESC=CC(C)(CCSCC)CNCC(C)C
InChIInChI=1S/C13H27NS/c1-6-13(5,8-9-15-7-2)11-14-10-12(3)4/h6,12,14H,1,7-11H2,2-5H3
InChIKeyNCDNHLJJMAXIML-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.57
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

Thiazolidine, 2-(1,1-dimethylallyl)-2-methyl-
CID 3058777
N-ethyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640695
2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640861
2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641024
N-tert-butyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641355
2-methyl-N-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641524
2-methyl-N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-1-amine
CID 57186297
N-[(2-methyl-3H-thiophen-2-yl)methyl]ethanamine
CID 57261495
N-(3-methylsulfanylpropyl)pent-4-en-1-amine
CID 64315148
6-Ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine
CID 123460923
3-ethenylsulfanyl-2-ethyl-N-methylbut-3-en-1-amine
CID 123829902
4-buta-1,3-dien-2-ylsulfanyl-3,3-dimethyl-N-(2-methylbut-3-en-2-yl)butan-1-amine
CID 156282529

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
The IUPAC name of 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine (CID 102641599) is 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine is C=CC(C)(CCSCC)CNCC(C)C.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
The InChIKey is NCDNHLJJMAXIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-6-13(5,8-9-15-7-2)11-14-10-12(3)4/h6,12,14H,1,7-11H2,2-5H3.
What are the key properties of 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine has a molecular weight of 229.43 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine is sourced from PubChem (CID 102641599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).