2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine

C7H14ClNS — CID 104668774

IUPAC2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine
SMILESC=C(Cl)CNCCSCC
InChIInChI=1S/C7H14ClNS/c1-3-10-5-4-9-6-7(2)8/h9H,2-6H2,1H3
InChIKeyJOWIHIXMURRXFK-UHFFFAOYSA-N
MW179.72 g/mol
LogP2.08
Rot. Bonds6

About 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine

2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine (PubChem CID 104668774) has the molecular formula C7H14ClNS and a molecular weight of 179.72 g/mol. Its IUPAC name is 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine
PubChem CID104668774
Molecular FormulaC7H14ClNS
Molecular Weight179.72 g/mol
Exact Mass179.05
IUPAC Name2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine
SMILESC=C(Cl)CNCCSCC
InChIInChI=1S/C7H14ClNS/c1-3-10-5-4-9-6-7(2)8/h9H,2-6H2,1H3
InChIKeyJOWIHIXMURRXFK-UHFFFAOYSA-N
XLogP2.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.72
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615769
N-(2-ethylsulfanylethyl)prop-2-en-1-amine
CID 62576296
(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
CID 146299872
2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 60695410
2-chloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63966036
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
2-chloro-N-(3-ethylsulfanylpropyl)prop-2-en-1-amine
CID 104081934
2,3-dichloro-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 104861423
2-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106428205
2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428984
(E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 107899956

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine (CID 104668774) is 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine is C=C(Cl)CNCCSCC.
What is the InChIKey of 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is JOWIHIXMURRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNS/c1-3-10-5-4-9-6-7(2)8/h9H,2-6H2,1H3.
What are the key properties of 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine?
2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 179.72 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 104668774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).