2-but-3-en-2-ylsulfanyl-N-methylethanamine

C7H15NS — CID 127006802

IUPAC2-but-3-en-2-ylsulfanyl-N-methylethanamine
SMILESC=CC(C)SCCNC
InChIInChI=1S/C7H15NS/c1-4-7(2)9-6-5-8-3/h4,7-8H,1,5-6H2,2-3H3
InChIKeyUBLFBVOWYOTHEQ-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.51
Rot. Bonds5

About 2-but-3-en-2-ylsulfanyl-N-methylethanamine

2-but-3-en-2-ylsulfanyl-N-methylethanamine (PubChem CID 127006802) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 2-but-3-en-2-ylsulfanyl-N-methylethanamine.

Molecular Properties

Compound Name2-but-3-en-2-ylsulfanyl-N-methylethanamine
PubChem CID127006802
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name2-but-3-en-2-ylsulfanyl-N-methylethanamine
SMILESC=CC(C)SCCNC
InChIInChI=1S/C7H15NS/c1-4-7(2)9-6-5-8-3/h4,7-8H,1,5-6H2,2-3H3
InChIKeyUBLFBVOWYOTHEQ-UHFFFAOYSA-N
XLogP1.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-ylsulfanyl-N-methylethanamine?
The IUPAC name of 2-but-3-en-2-ylsulfanyl-N-methylethanamine (CID 127006802) is 2-but-3-en-2-ylsulfanyl-N-methylethanamine.
What is the SMILES notation for 2-but-3-en-2-ylsulfanyl-N-methylethanamine?
The canonical SMILES for 2-but-3-en-2-ylsulfanyl-N-methylethanamine is C=CC(C)SCCNC.
What is the InChIKey of 2-but-3-en-2-ylsulfanyl-N-methylethanamine?
The InChIKey is UBLFBVOWYOTHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-4-7(2)9-6-5-8-3/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of 2-but-3-en-2-ylsulfanyl-N-methylethanamine?
2-but-3-en-2-ylsulfanyl-N-methylethanamine has a molecular weight of 145.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-ylsulfanyl-N-methylethanamine is sourced from PubChem (CID 127006802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).