(E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol

C11H21NS — CID 155373882

IUPAC(E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol
SMILESC=CN(CCC)C/C(=C/S)C(C)C
InChIInChI=1S/C11H21NS/c1-5-7-12(6-2)8-11(9-13)10(3)4/h6,9-10,13H,2,5,7-8H2,1,3-4H3/b11-9-
InChIKeyKYVGMSMDLDKUEX-LUAWRHEFSA-N
MW199.36 g/mol
LogP3.31
Rot. Bonds6

About (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol

(E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol (PubChem CID 155373882) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol
PubChem CID155373882
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name(E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol
SMILESC=CN(CCC)C/C(=C/S)C(C)C
InChIInChI=1S/C11H21NS/c1-5-7-12(6-2)8-11(9-13)10(3)4/h6,9-10,13H,2,5,7-8H2,1,3-4H3/b11-9-
InChIKeyKYVGMSMDLDKUEX-LUAWRHEFSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol?
The IUPAC name of (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol (CID 155373882) is (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol.
What is the SMILES notation for (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol?
The canonical SMILES for (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol is C=CN(CCC)C/C(=C/S)C(C)C.
What is the InChIKey of (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol?
The InChIKey is KYVGMSMDLDKUEX-LUAWRHEFSA-N. The full InChI is InChI=1S/C11H21NS/c1-5-7-12(6-2)8-11(9-13)10(3)4/h6,9-10,13H,2,5,7-8H2,1,3-4H3/b11-9-.
What are the key properties of (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol?
(E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol is sourced from PubChem (CID 155373882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).