3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol

C8H7ClN2S — CID 169486175

IUPAC3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol
SMILESNc1cnc(Cl)c(C#CCS)c1
InChIInChI=1S/C8H7ClN2S/c9-8-6(2-1-3-12)4-7(10)5-11-8/h4-5,12H,3,10H2
InChIKeyZYLUOWQYFVYINJ-UHFFFAOYSA-N
MW198.68 g/mol
LogP1.60
Rot. Bonds

About 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol

3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol (PubChem CID 169486175) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol
PubChem CID169486175
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol
SMILESNc1cnc(Cl)c(C#CCS)c1
InChIInChI=1S/C8H7ClN2S/c9-8-6(2-1-3-12)4-7(10)5-11-8/h4-5,12H,3,10H2
InChIKeyZYLUOWQYFVYINJ-UHFFFAOYSA-N
XLogP1.60
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol (CID 169486175) is 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol is Nc1cnc(Cl)c(C#CCS)c1.
What is the InChIKey of 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol?
The InChIKey is ZYLUOWQYFVYINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S/c9-8-6(2-1-3-12)4-7(10)5-11-8/h4-5,12H,3,10H2.
What are the key properties of 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol?
3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol has a molecular weight of 198.68 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).