O-propyl 2-(aminomethyl)but-2-enethioate

C8H15NOS — CID 54466067

IUPACO-propyl 2-(aminomethyl)but-2-enethioate
SMILESCC=C(CN)C(=S)OCCC
InChIInChI=1S/C8H15NOS/c1-3-5-10-8(11)7(4-2)6-9/h4H,3,5-6,9H2,1-2H3
InChIKeyXEYFYYBCUZMYJM-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.65
Rot. Bonds4

About O-propyl 2-(aminomethyl)but-2-enethioate

O-propyl 2-(aminomethyl)but-2-enethioate (PubChem CID 54466067) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is O-propyl 2-(aminomethyl)but-2-enethioate.

Molecular Properties

Compound NameO-propyl 2-(aminomethyl)but-2-enethioate
PubChem CID54466067
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC NameO-propyl 2-(aminomethyl)but-2-enethioate
SMILESCC=C(CN)C(=S)OCCC
InChIInChI=1S/C8H15NOS/c1-3-5-10-8(11)7(4-2)6-9/h4H,3,5-6,9H2,1-2H3
InChIKeyXEYFYYBCUZMYJM-UHFFFAOYSA-N
XLogP1.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-propyl 2-(aminomethyl)but-2-enethioate?
The IUPAC name of O-propyl 2-(aminomethyl)but-2-enethioate (CID 54466067) is O-propyl 2-(aminomethyl)but-2-enethioate.
What is the SMILES notation for O-propyl 2-(aminomethyl)but-2-enethioate?
The canonical SMILES for O-propyl 2-(aminomethyl)but-2-enethioate is CC=C(CN)C(=S)OCCC.
What is the InChIKey of O-propyl 2-(aminomethyl)but-2-enethioate?
The InChIKey is XEYFYYBCUZMYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-3-5-10-8(11)7(4-2)6-9/h4H,3,5-6,9H2,1-2H3.
What are the key properties of O-propyl 2-(aminomethyl)but-2-enethioate?
O-propyl 2-(aminomethyl)but-2-enethioate has a molecular weight of 173.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl 2-(aminomethyl)but-2-enethioate is sourced from PubChem (CID 54466067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).