(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine

C9H16ClNS — CID 81429017

IUPAC(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine
SMILESClC/C=C/CNCC1CCCS1
InChIInChI=1S/C9H16ClNS/c10-5-1-2-6-11-8-9-4-3-7-12-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyDMCNDOVNSWNSOC-OWOJBTEDSA-N
MW205.75 g/mol
LogP2.27
Rot. Bonds5

About (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine

(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine (PubChem CID 81429017) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine
PubChem CID81429017
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine
SMILESClC/C=C/CNCC1CCCS1
InChIInChI=1S/C9H16ClNS/c10-5-1-2-6-11-8-9-4-3-7-12-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyDMCNDOVNSWNSOC-OWOJBTEDSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine (CID 81429017) is (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine is ClC/C=C/CNCC1CCCS1.
What is the InChIKey of (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine?
The InChIKey is DMCNDOVNSWNSOC-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16ClNS/c10-5-1-2-6-11-8-9-4-3-7-12-9/h1-2,9,11H,3-8H2/b2-1+.
What are the key properties of (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine?
(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine has a molecular weight of 205.75 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 81429017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).