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

C7H14ClNS — CID 81430699

IUPAC(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
SMILESCSCCNC/C=C/CCl
InChIInChI=1S/C7H14ClNS/c1-10-7-6-9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyAGMNKRWTGKWYCS-NSCUHMNNSA-N
MW179.72 g/mol
LogP1.73
Rot. Bonds6

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

(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine (PubChem CID 81430699) has the molecular formula C7H14ClNS and a molecular weight of 179.72 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
PubChem CID81430699
Molecular FormulaC7H14ClNS
Molecular Weight179.72 g/mol
Exact Mass179.05
IUPAC Name(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
SMILESCSCCNC/C=C/CCl
InChIInChI=1S/C7H14ClNS/c1-10-7-6-9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyAGMNKRWTGKWYCS-NSCUHMNNSA-N
XLogP1.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.72
LogP ≤ 51.73
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-(2-methylsulfanylethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine (CID 81430699) is (E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine is CSCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine?
The InChIKey is AGMNKRWTGKWYCS-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H14ClNS/c1-10-7-6-9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine?
(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine has a molecular weight of 179.72 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine is sourced from PubChem (CID 81430699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).