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

C8H16ClNS — CID 81430700

IUPAC(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine
SMILESCSCCCNC/C=C/CCl
InChIInChI=1S/C8H16ClNS/c1-11-8-4-7-10-6-3-2-5-9/h2-3,10H,4-8H2,1H3/b3-2+
InChIKeyDARONRUKSKUPEU-NSCUHMNNSA-N
MW193.74 g/mol
LogP2.12
Rot. Bonds7

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

(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine (PubChem CID 81430700) has the molecular formula C8H16ClNS and a molecular weight of 193.74 g/mol. Its IUPAC name is (E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine
PubChem CID81430700
Molecular FormulaC8H16ClNS
Molecular Weight193.74 g/mol
Exact Mass193.07
IUPAC Name(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine
SMILESCSCCCNC/C=C/CCl
InChIInChI=1S/C8H16ClNS/c1-11-8-4-7-10-6-3-2-5-9/h2-3,10H,4-8H2,1H3/b3-2+
InChIKeyDARONRUKSKUPEU-NSCUHMNNSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.74
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine (CID 81430700) is (E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine is CSCCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine?
The InChIKey is DARONRUKSKUPEU-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H16ClNS/c1-11-8-4-7-10-6-3-2-5-9/h2-3,10H,4-8H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine?
(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine has a molecular weight of 193.74 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine is sourced from PubChem (CID 81430700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).