4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol

C9H10ClNS — CID 170477762

IUPAC4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol
SMILESSCCC=Cc1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNS/c10-9-5-4-8(7-11-9)3-1-2-6-12/h1,3-5,7,12H,2,6H2
InChIKeyYRGUQFOEJGXNET-UHFFFAOYSA-N
MW199.71 g/mol
LogP3.07
Rot. Bonds3

About 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol

4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol (PubChem CID 170477762) has the molecular formula C9H10ClNS and a molecular weight of 199.71 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol
PubChem CID170477762
Molecular FormulaC9H10ClNS
Molecular Weight199.71 g/mol
Exact Mass199.02
IUPAC Name4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol
SMILESSCCC=Cc1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNS/c10-9-5-4-8(7-11-9)3-1-2-6-12/h1,3-5,7,12H,2,6H2
InChIKeyYRGUQFOEJGXNET-UHFFFAOYSA-N
XLogP3.07
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol?
The IUPAC name of 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol (CID 170477762) is 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol is SCCC=Cc1ccc(Cl)nc1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol?
The InChIKey is YRGUQFOEJGXNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNS/c10-9-5-4-8(7-11-9)3-1-2-6-12/h1,3-5,7,12H,2,6H2.
What are the key properties of 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol?
4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol has a molecular weight of 199.71 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol is sourced from PubChem (CID 170477762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).