N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine

C9H18ClNS — CID 89201405

IUPACN-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCCSCCCl
InChIInChI=1S/C9H18ClNS/c1-9(2)3-5-11-6-8-12-7-4-10/h3,11H,4-8H2,1-2H3
InChIKeyPDCBMBJHOJILSD-UHFFFAOYSA-N
MW207.77 g/mol
LogP2.51
Rot. Bonds7

About N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine

N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine (PubChem CID 89201405) has the molecular formula C9H18ClNS and a molecular weight of 207.77 g/mol. Its IUPAC name is N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine
PubChem CID89201405
Molecular FormulaC9H18ClNS
Molecular Weight207.77 g/mol
Exact Mass207.08
IUPAC NameN-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCCSCCCl
InChIInChI=1S/C9H18ClNS/c1-9(2)3-5-11-6-8-12-7-4-10/h3,11H,4-8H2,1-2H3
InChIKeyPDCBMBJHOJILSD-UHFFFAOYSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.77
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine (CID 89201405) is N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCCSCCCl.
What is the InChIKey of N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine?
The InChIKey is PDCBMBJHOJILSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNS/c1-9(2)3-5-11-6-8-12-7-4-10/h3,11H,4-8H2,1-2H3.
What are the key properties of N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine?
N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine has a molecular weight of 207.77 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 89201405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).