N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine

C8H14ClNS — CID 103062970

IUPACN-[(E)-4-chlorobut-2-enyl]thiolan-3-amine
SMILESClC/C=C/CNC1CCSC1
InChIInChI=1S/C8H14ClNS/c9-4-1-2-5-10-8-3-6-11-7-8/h1-2,8,10H,3-7H2/b2-1+
InChIKeyKQAITFZETFMFHS-OWOJBTEDSA-N
MW191.73 g/mol
LogP1.88
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine

N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine (PubChem CID 103062970) has the molecular formula C8H14ClNS and a molecular weight of 191.73 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]thiolan-3-amine
PubChem CID103062970
Molecular FormulaC8H14ClNS
Molecular Weight191.73 g/mol
Exact Mass191.05
IUPAC NameN-[(E)-4-chlorobut-2-enyl]thiolan-3-amine
SMILESClC/C=C/CNC1CCSC1
InChIInChI=1S/C8H14ClNS/c9-4-1-2-5-10-8-3-6-11-7-8/h1-2,8,10H,3-7H2/b2-1+
InChIKeyKQAITFZETFMFHS-OWOJBTEDSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.73
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(E)-4-chlorobut-2-enyl]thiolan-3-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-prop-2-enylthiolan-3-amine
CID 43177042
(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine
CID 81429017
(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine
CID 81430700
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine
CID 81430968
N-[(E)-2,3-dichloroprop-2-enyl]thiolan-3-amine
CID 103062967
N-[(E)-4-chlorobut-2-enyl]-2-ethylsulfanylcyclopentan-1-amine
CID 105862317
N-[(E)-4-chlorobut-2-enyl]-3-ethylsulfanylcyclopentan-1-amine
CID 105878194
(E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
CID 106427727
(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427788
N-(3-chloro-2-methylprop-2-enyl)thiolan-3-amine
CID 106438169
(E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine
CID 107295897
N-[(E)-but-2-enyl]thiolan-3-amine
CID 107899329

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine (CID 103062970) is N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine is ClC/C=C/CNC1CCSC1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine?
The InChIKey is KQAITFZETFMFHS-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H14ClNS/c9-4-1-2-5-10-8-3-6-11-7-8/h1-2,8,10H,3-7H2/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine?
N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine has a molecular weight of 191.73 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine is sourced from PubChem (CID 103062970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).