N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine

C9H12ClNOS — CID 3865559

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine
SMILESC=COCCNCc1ccc(Cl)s1
InChIInChI=1S/C9H12ClNOS/c1-2-12-6-5-11-7-8-3-4-9(10)13-8/h2-4,11H,1,5-7H2
InChIKeyUBCBNBCWHKQRKD-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.65
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine (PubChem CID 3865559) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine
PubChem CID3865559
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine
SMILESC=COCCNCc1ccc(Cl)s1
InChIInChI=1S/C9H12ClNOS/c1-2-12-6-5-11-7-8-3-4-9(10)13-8/h2-4,11H,1,5-7H2
InChIKeyUBCBNBCWHKQRKD-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine (CID 3865559) is N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine is C=COCCNCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine?
The InChIKey is UBCBNBCWHKQRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-2-12-6-5-11-7-8-3-4-9(10)13-8/h2-4,11H,1,5-7H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine has a molecular weight of 217.72 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-ethenoxyethanamine is sourced from PubChem (CID 3865559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).