1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine

C11H23NS — CID 79178610

IUPAC1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)CC)NCC
InChIInChI=1S/C11H23NS/c1-6-10(5)13-8-11(9(3)4)12-7-2/h10-12H,3,6-8H2,1-2,4-5H3
InChIKeyXSEMIPIXKASFKZ-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.07
Rot. Bonds7

About 1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine

1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine (PubChem CID 79178610) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine
PubChem CID79178610
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)CC)NCC
InChIInChI=1S/C11H23NS/c1-6-10(5)13-8-11(9(3)4)12-7-2/h10-12H,3,6-8H2,1-2,4-5H3
InChIKeyXSEMIPIXKASFKZ-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.07
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-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine (CID 79178610) is 1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine is C=C(C)C(CSC(C)CC)NCC.
What is the InChIKey of 1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine?
The InChIKey is XSEMIPIXKASFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-6-10(5)13-8-11(9(3)4)12-7-2/h10-12H,3,6-8H2,1-2,4-5H3.
What are the key properties of 1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine?
1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine has a molecular weight of 201.38 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine is sourced from PubChem (CID 79178610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).