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

C7H13Cl2NS — CID 79168225

IUPAC2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
SMILESCSCCCNCC(Cl)=CCl
InChIInChI=1S/C7H13Cl2NS/c1-11-4-2-3-10-6-7(9)5-8/h5,10H,2-4,6H2,1H3
InChIKeyGXLPGXAAMXRVMI-UHFFFAOYSA-N
MW214.16 g/mol
LogP2.65
Rot. Bonds6

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

2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine (PubChem CID 79168225) has the molecular formula C7H13Cl2NS and a molecular weight of 214.16 g/mol. Its IUPAC name is 2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
PubChem CID79168225
Molecular FormulaC7H13Cl2NS
Molecular Weight214.16 g/mol
Exact Mass213.01
IUPAC Name2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
SMILESCSCCCNCC(Cl)=CCl
InChIInChI=1S/C7H13Cl2NS/c1-11-4-2-3-10-6-7(9)5-8/h5,10H,2-4,6H2,1H3
InChIKeyGXLPGXAAMXRVMI-UHFFFAOYSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 52.65
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 2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine?
The IUPAC name of 2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine (CID 79168225) is 2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine?
The canonical SMILES for 2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine is CSCCCNCC(Cl)=CCl.
What is the InChIKey of 2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine?
The InChIKey is GXLPGXAAMXRVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NS/c1-11-4-2-3-10-6-7(9)5-8/h5,10H,2-4,6H2,1H3.
What are the key properties of 2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine?
2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine has a molecular weight of 214.16 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 79168225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).