1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine

C12H25NS — CID 79178830

IUPAC1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)CC)NCCC
InChIInChI=1S/C12H25NS/c1-6-8-13-12(10(3)4)9-14-11(5)7-2/h11-13H,3,6-9H2,1-2,4-5H3
InChIKeyNGKAOFZNSAHTFV-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.46
Rot. Bonds8

About 1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine

1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine (PubChem CID 79178830) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine
PubChem CID79178830
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)CC)NCCC
InChIInChI=1S/C12H25NS/c1-6-8-13-12(10(3)4)9-14-11(5)7-2/h11-13H,3,6-9H2,1-2,4-5H3
InChIKeyNGKAOFZNSAHTFV-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine (CID 79178830) is 1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine is C=C(C)C(CSC(C)CC)NCCC.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine?
The InChIKey is NGKAOFZNSAHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-6-8-13-12(10(3)4)9-14-11(5)7-2/h11-13H,3,6-9H2,1-2,4-5H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine?
1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine has a molecular weight of 215.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-methyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 79178830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).