1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine

C13H27NS — CID 79186179

IUPAC1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine
SMILESC=C(C)CC(CSC(C)(C)C)NCCC
InChIInChI=1S/C13H27NS/c1-7-8-14-12(9-11(2)3)10-15-13(4,5)6/h12,14H,2,7-10H2,1,3-6H3
InChIKeyGENQFWAXFNUFJW-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.85
Rot. Bonds7

About 1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine

1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine (PubChem CID 79186179) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine
PubChem CID79186179
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine
SMILESC=C(C)CC(CSC(C)(C)C)NCCC
InChIInChI=1S/C13H27NS/c1-7-8-14-12(9-11(2)3)10-15-13(4,5)6/h12,14H,2,7-10H2,1,3-6H3
InChIKeyGENQFWAXFNUFJW-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.85
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-4-methyl-N-propylpent-4-en-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine (CID 79186179) is 1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine is C=C(C)CC(CSC(C)(C)C)NCCC.
What is the InChIKey of 1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine?
The InChIKey is GENQFWAXFNUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-7-8-14-12(9-11(2)3)10-15-13(4,5)6/h12,14H,2,7-10H2,1,3-6H3.
What are the key properties of 1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine?
1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine has a molecular weight of 229.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-4-methyl-N-propylpent-4-en-2-amine is sourced from PubChem (CID 79186179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).