N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine

C8H8ClNS — CID 79420548

IUPACN-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cc(Cl)cs1
InChIInChI=1S/C8H8ClNS/c1-2-3-10-5-8-4-7(9)6-11-8/h1,4,6,10H,3,5H2
InChIKeyHLRKCCDQUKCQCF-UHFFFAOYSA-N
MW185.68 g/mol
LogP2.12
Rot. Bonds3

About N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine

N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine (PubChem CID 79420548) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine
PubChem CID79420548
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cc(Cl)cs1
InChIInChI=1S/C8H8ClNS/c1-2-3-10-5-8-4-7(9)6-11-8/h1,4,6,10H,3,5H2
InChIKeyHLRKCCDQUKCQCF-UHFFFAOYSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine (CID 79420548) is N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine is C#CCNCc1cc(Cl)cs1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine?
The InChIKey is HLRKCCDQUKCQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS/c1-2-3-10-5-8-4-7(9)6-11-8/h1,4,6,10H,3,5H2.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine?
N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine has a molecular weight of 185.68 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 79420548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).