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

C9H14ClNS — CID 106428580

IUPAC(E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
SMILESC#CCSCCNC/C=C/CCl
InChIInChI=1S/C9H14ClNS/c1-2-8-12-9-7-11-6-4-3-5-10/h1,3-4,11H,5-9H2/b4-3+
InChIKeySUHNBZSPWCVDJL-ONEGZZNKSA-N
MW203.74 g/mol
LogP1.74
Rot. Bonds7

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

(E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine (PubChem CID 106428580) has the molecular formula C9H14ClNS and a molecular weight of 203.74 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
PubChem CID106428580
Molecular FormulaC9H14ClNS
Molecular Weight203.74 g/mol
Exact Mass203.05
IUPAC Name(E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
SMILESC#CCSCCNC/C=C/CCl
InChIInChI=1S/C9H14ClNS/c1-2-8-12-9-7-11-6-4-3-5-10/h1,3-4,11H,5-9H2/b4-3+
InChIKeySUHNBZSPWCVDJL-ONEGZZNKSA-N
XLogP1.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.74
LogP ≤ 51.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine (CID 106428580) is (E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine is C#CCSCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine?
The InChIKey is SUHNBZSPWCVDJL-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14ClNS/c1-2-8-12-9-7-11-6-4-3-5-10/h1,3-4,11H,5-9H2/b4-3+.
What are the key properties of (E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine?
(E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine has a molecular weight of 203.74 g/mol, XLogP of 1.74, 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-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine is sourced from PubChem (CID 106428580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).