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

C8H12ClNS — CID 106428630

IUPAC(E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNC/C=C/Cl
InChIInChI=1S/C8H12ClNS/c1-2-7-11-8-6-10-5-3-4-9/h1,3-4,10H,5-8H2/b4-3+
InChIKeyAFGWBGKSPMMXJW-ONEGZZNKSA-N
MW189.71 g/mol
LogP1.69
Rot. Bonds6

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

(E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (PubChem CID 106428630) has the molecular formula C8H12ClNS and a molecular weight of 189.71 g/mol. Its IUPAC name is (E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
PubChem CID106428630
Molecular FormulaC8H12ClNS
Molecular Weight189.71 g/mol
Exact Mass189.04
IUPAC Name(E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNC/C=C/Cl
InChIInChI=1S/C8H12ClNS/c1-2-7-11-8-6-10-5-3-4-9/h1,3-4,10H,5-8H2/b4-3+
InChIKeyAFGWBGKSPMMXJW-ONEGZZNKSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.71
LogP ≤ 51.69
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

(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
CID 146299872
(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 81430699
N-(2-prop-2-enylsulfanylethyl)prop-2-yn-1-amine
CID 106425846
(E)-2,3-dichloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427676
(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)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
CID 106428292
N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428532
(E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428542
(E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
CID 106428580
2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428984

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (CID 106428630) is (E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is C#CCSCCNC/C=C/Cl.
What is the InChIKey of (E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is AFGWBGKSPMMXJW-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12ClNS/c1-2-7-11-8-6-10-5-3-4-9/h1,3-4,10H,5-8H2/b4-3+.
What are the key properties of (E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
(E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 189.71 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106428630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).