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

C6H12ClNS — CID 60695410

IUPAC2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
SMILESC=C(Cl)CNCCSC
InChIInChI=1S/C6H12ClNS/c1-6(7)5-8-3-4-9-2/h8H,1,3-5H2,2H3
InChIKeyLJGAFJWKDQHQDC-UHFFFAOYSA-N
MW165.69 g/mol
LogP1.69
Rot. Bonds5

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

2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine (PubChem CID 60695410) has the molecular formula C6H12ClNS and a molecular weight of 165.69 g/mol. Its IUPAC name is 2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
PubChem CID60695410
Molecular FormulaC6H12ClNS
Molecular Weight165.69 g/mol
Exact Mass165.04
IUPAC Name2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
SMILESC=C(Cl)CNCCSC
InChIInChI=1S/C6H12ClNS/c1-6(7)5-8-3-4-9-2/h8H,1,3-5H2,2H3
InChIKeyLJGAFJWKDQHQDC-UHFFFAOYSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.69
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine (CID 60695410) is 2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine is C=C(Cl)CNCCSC.
What is the InChIKey of 2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is LJGAFJWKDQHQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNS/c1-6(7)5-8-3-4-9-2/h8H,1,3-5H2,2H3.
What are the key properties of 2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine?
2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 165.69 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 60695410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).