1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine

C12H25NS — CID 79186178

IUPAC1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine
SMILESC=C(C)CC(CSC(C)(C)C)NCC
InChIInChI=1S/C12H25NS/c1-7-13-11(8-10(2)3)9-14-12(4,5)6/h11,13H,2,7-9H2,1,3-6H3
InChIKeyFDXLQFDEZYRYOB-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.46
Rot. Bonds6

About 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine

1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine (PubChem CID 79186178) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine
PubChem CID79186178
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine
SMILESC=C(C)CC(CSC(C)(C)C)NCC
InChIInChI=1S/C12H25NS/c1-7-13-11(8-10(2)3)9-14-12(4,5)6/h11,13H,2,7-9H2,1,3-6H3
InChIKeyFDXLQFDEZYRYOB-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine (CID 79186178) is 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine is C=C(C)CC(CSC(C)(C)C)NCC.
What is the InChIKey of 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine?
The InChIKey is FDXLQFDEZYRYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-7-13-11(8-10(2)3)9-14-12(4,5)6/h11,13H,2,7-9H2,1,3-6H3.
What are the key properties of 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine?
1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine has a molecular weight of 215.41 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 1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine is sourced from PubChem (CID 79186178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).