(E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one

C7H13NOS — CID 129153541

IUPAC(E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one
SMILESCN/C(C(C)=O)=C(\C)SC
InChIInChI=1S/C7H13NOS/c1-5(9)7(8-3)6(2)10-4/h8H,1-4H3/b7-6+
InChIKeyZLVKNJDSDBAMQC-VOTSOKGWSA-N
MW159.25 g/mol
LogP1.39
Rot. Bonds3

About (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one

(E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one (PubChem CID 129153541) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one
PubChem CID129153541
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name(E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one
SMILESCN/C(C(C)=O)=C(\C)SC
InChIInChI=1S/C7H13NOS/c1-5(9)7(8-3)6(2)10-4/h8H,1-4H3/b7-6+
InChIKeyZLVKNJDSDBAMQC-VOTSOKGWSA-N
XLogP1.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one?
The IUPAC name of (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one (CID 129153541) is (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one.
What is the SMILES notation for (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one?
The canonical SMILES for (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one is CN/C(C(C)=O)=C(\C)SC.
What is the InChIKey of (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one?
The InChIKey is ZLVKNJDSDBAMQC-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H13NOS/c1-5(9)7(8-3)6(2)10-4/h8H,1-4H3/b7-6+.
What are the key properties of (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one?
(E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one has a molecular weight of 159.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylamino)-4-methylsulfanylpent-3-en-2-one is sourced from PubChem (CID 129153541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).