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

C8H11Cl2NS — CID 106428542

IUPAC(E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNC/C(Cl)=C\Cl
InChIInChI=1S/C8H11Cl2NS/c1-2-4-12-5-3-11-7-8(10)6-9/h1,6,11H,3-5,7H2/b8-6+
InChIKeyNRENCVQWNWCOCU-SOFGYWHQSA-N
MW224.16 g/mol
LogP2.26
Rot. Bonds6

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

(E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (PubChem CID 106428542) has the molecular formula C8H11Cl2NS and a molecular weight of 224.16 g/mol. Its IUPAC name is (E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
PubChem CID106428542
Molecular FormulaC8H11Cl2NS
Molecular Weight224.16 g/mol
Exact Mass223.00
IUPAC Name(E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNC/C(Cl)=C\Cl
InChIInChI=1S/C8H11Cl2NS/c1-2-4-12-5-3-11-7-8(10)6-9/h1,6,11H,3-5,7H2/b8-6+
InChIKeyNRENCVQWNWCOCU-SOFGYWHQSA-N
XLogP2.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 79168224
2,3-dichloro-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 104861423
2,3-dichloro-N-(1-ethylsulfanylpropan-2-yl)prop-2-en-1-amine
CID 104869062
(E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427676
(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427788
(E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
CID 106428580
(E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428630
2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428984
3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106438377

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of (E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (CID 106428542) is (E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)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-ynylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is NRENCVQWNWCOCU-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H11Cl2NS/c1-2-4-12-5-3-11-7-8(10)6-9/h1,6,11H,3-5,7H2/b8-6+.
What are the key properties of (E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
(E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 224.16 g/mol, XLogP of 2.26, 6 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-ynylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106428542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).