(E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine

C10H19ClN2S — CID 106325442

IUPAC(E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
SMILESClC/C=C/CNCCN1CCSCC1
InChIInChI=1S/C10H19ClN2S/c11-3-1-2-4-12-5-6-13-7-9-14-10-8-13/h1-2,12H,3-10H2/b2-1+
InChIKeyRGCULPHRKQBJRA-OWOJBTEDSA-N
MW234.80 g/mol
LogP1.42
Rot. Bonds6

About (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine

(E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine (PubChem CID 106325442) has the molecular formula C10H19ClN2S and a molecular weight of 234.80 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
PubChem CID106325442
Molecular FormulaC10H19ClN2S
Molecular Weight234.80 g/mol
Exact Mass234.10
IUPAC Name(E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
SMILESClC/C=C/CNCCN1CCSCC1
InChIInChI=1S/C10H19ClN2S/c11-3-1-2-4-12-5-6-13-7-9-14-10-8-13/h1-2,12H,3-10H2/b2-1+
InChIKeyRGCULPHRKQBJRA-OWOJBTEDSA-N
XLogP1.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.80
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
CID 62574529
(E)-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
CID 106325116
(E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
CID 106325328
2-chloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
CID 106325449
(E)-3-chloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
CID 106325488
(E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
CID 106427727
1-(2-Prop-2-enylsulfanylethyl)piperazine
CID 106429747
3-chloro-2-methyl-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
CID 106438355
(E)-4-chloro-N-(1,4-dithian-2-ylmethyl)but-2-en-1-amine
CID 116218853

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine (CID 106325442) is (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine is ClC/C=C/CNCCN1CCSCC1.
What is the InChIKey of (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine?
The InChIKey is RGCULPHRKQBJRA-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H19ClN2S/c11-3-1-2-4-12-5-6-13-7-9-14-10-8-13/h1-2,12H,3-10H2/b2-1+.
What are the key properties of (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine?
(E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine has a molecular weight of 234.80 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine is sourced from PubChem (CID 106325442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).