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

C8H14ClNS — CID 106427788

IUPAC(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
SMILESC=CCSCCNC/C=C/Cl
InChIInChI=1S/C8H14ClNS/c1-2-7-11-8-6-10-5-3-4-9/h2-4,10H,1,5-8H2/b4-3+
InChIKeyUWZRMKSTYCLUHW-ONEGZZNKSA-N
MW191.73 g/mol
LogP2.25
Rot. Bonds7

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

(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine (PubChem CID 106427788) has the molecular formula C8H14ClNS and a molecular weight of 191.73 g/mol. Its IUPAC name is (E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
PubChem CID106427788
Molecular FormulaC8H14ClNS
Molecular Weight191.73 g/mol
Exact Mass191.05
IUPAC Name(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
SMILESC=CCSCCNC/C=C/Cl
InChIInChI=1S/C8H14ClNS/c1-2-7-11-8-6-10-5-3-4-9/h2-4,10H,1,5-8H2/b4-3+
InChIKeyUWZRMKSTYCLUHW-ONEGZZNKSA-N
XLogP2.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.73
LogP ≤ 52.25
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

(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106429263
(E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106429282
2-[(E)-3-chloroprop-2-enyl]sulfanylethanamine
CID 24704936
2-[(Z)-3-chloroprop-2-enyl]sulfanylethanamine
CID 58684116
2-(3-Chloroprop-2-enylsulfanyl)ethanamine
CID 74314460
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-(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]thiolan-3-amine
CID 103062970
N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427661
(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)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine (CID 106427788) is (E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine is C=CCSCCNC/C=C/Cl.
What is the InChIKey of (E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is UWZRMKSTYCLUHW-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14ClNS/c1-2-7-11-8-6-10-5-3-4-9/h2-4,10H,1,5-8H2/b4-3+.
What are the key properties of (E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine?
(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 191.73 g/mol, XLogP of 2.25, 7 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-enylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106427788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).