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

C9H16ClNS — CID 106427727

IUPAC(E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
SMILESC=CCSCCNC/C=C/CCl
InChIInChI=1S/C9H16ClNS/c1-2-8-12-9-7-11-6-4-3-5-10/h2-4,11H,1,5-9H2/b4-3+
InChIKeyUJGLPBDUXVOWDR-ONEGZZNKSA-N
MW205.75 g/mol
LogP2.29
Rot. Bonds8

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

(E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine (PubChem CID 106427727) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
PubChem CID106427727
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name(E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
SMILESC=CCSCCNC/C=C/CCl
InChIInChI=1S/C9H16ClNS/c1-2-8-12-9-7-11-6-4-3-5-10/h2-4,11H,1,5-9H2/b4-3+
InChIKeyUJGLPBDUXVOWDR-ONEGZZNKSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.29
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-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106429263
N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine
CID 89201405
(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
CID 146299872
(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine
CID 81429017
(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 81430699
(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine
CID 81430700
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]-5-methylsulfanylpentan-1-amine
CID 105909282
(E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
CID 106325442
(E)-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
CID 106427398
(E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427676

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine (CID 106427727) is (E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine is C=CCSCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine?
The InChIKey is UJGLPBDUXVOWDR-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-2-8-12-9-7-11-6-4-3-5-10/h2-4,11H,1,5-9H2/b4-3+.
What are the key properties of (E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine?
(E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine has a molecular weight of 205.75 g/mol, XLogP of 2.29, 8 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-enylsulfanylethyl)but-2-en-1-amine is sourced from PubChem (CID 106427727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).