(E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine

C8H13Cl2NS — CID 106427676

IUPAC(E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
SMILESC=CCSCCNC/C(Cl)=C\Cl
InChIInChI=1S/C8H13Cl2NS/c1-2-4-12-5-3-11-7-8(10)6-9/h2,6,11H,1,3-5,7H2/b8-6+
InChIKeyUPFIKXMUJUBTKC-SOFGYWHQSA-N
MW226.17 g/mol
LogP2.81
Rot. Bonds7

About (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine

(E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine (PubChem CID 106427676) has the molecular formula C8H13Cl2NS and a molecular weight of 226.17 g/mol. Its IUPAC name is (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
PubChem CID106427676
Molecular FormulaC8H13Cl2NS
Molecular Weight226.17 g/mol
Exact Mass225.01
IUPAC Name(E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
SMILESC=CCSCCNC/C(Cl)=C\Cl
InChIInChI=1S/C8H13Cl2NS/c1-2-4-12-5-3-11-7-8(10)6-9/h2,6,11H,1,3-5,7H2/b8-6+
InChIKeyUPFIKXMUJUBTKC-SOFGYWHQSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
CID 146299872
2,3-dichloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 79168224
2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 79168225
(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 81430699
2,3-dichloro-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 104861423
N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine
CID 104866017
N-(2,3-dichloroprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 104866986
2,3-dichloro-N-(1-ethylsulfanylpropan-2-yl)prop-2-en-1-amine
CID 104869062
(E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
CID 106427727
(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427788
2-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106428205
(E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428542

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine (CID 106427676) is (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine is C=CCSCCNC/C(Cl)=C\Cl.
What is the InChIKey of (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is UPFIKXMUJUBTKC-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13Cl2NS/c1-2-4-12-5-3-11-7-8(10)6-9/h2,6,11H,1,3-5,7H2/b8-6+.
What are the key properties of (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine?
(E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 226.17 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106427676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).