(E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine

C9H16ClNS — CID 107295897

IUPAC(E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine
SMILESClC/C=C/CNCC1CCSC1
InChIInChI=1S/C9H16ClNS/c10-4-1-2-5-11-7-9-3-6-12-8-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyIZUUYURJAHVZPV-OWOJBTEDSA-N
MW205.75 g/mol
LogP2.12
Rot. Bonds5

About (E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine

(E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine (PubChem CID 107295897) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is (E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine
PubChem CID107295897
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name(E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine
SMILESClC/C=C/CNCC1CCSC1
InChIInChI=1S/C9H16ClNS/c10-4-1-2-5-11-7-9-3-6-12-8-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyIZUUYURJAHVZPV-OWOJBTEDSA-N
XLogP2.12
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 ≤ 52.12
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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Related Compounds

(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine
CID 81429017
(E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine
CID 81429428
(E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine
CID 81429533
N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 81430847
N-[(E)-4-chlorobut-2-enyl]thiolan-3-amine
CID 103062970
N-[(E)-4-chlorobut-2-enyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 105818376
3-chloro-2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
CID 106438186
N-(thiolan-3-ylmethyl)prop-2-en-1-amine
CID 107131108
2-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
CID 107132413
3-methyl-N-(thiolan-3-ylmethyl)but-2-en-1-amine
CID 107166934
(E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
CID 107295734
(E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine
CID 107899347

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine (CID 107295897) is (E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine is ClC/C=C/CNCC1CCSC1.
What is the InChIKey of (E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine?
The InChIKey is IZUUYURJAHVZPV-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16ClNS/c10-4-1-2-5-11-7-9-3-6-12-8-9/h1-2,9,11H,3-8H2/b2-1+.
What are the key properties of (E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine?
(E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine has a molecular weight of 205.75 g/mol, XLogP of 2.12, 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-3-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 107295897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).