3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol

C8H8ClNS — CID 169454603

IUPAC3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol
SMILESSCC=Cc1cc(Cl)ccn1
InChIInChI=1S/C8H8ClNS/c9-7-3-4-10-8(6-7)2-1-5-11/h1-4,6,11H,5H2
InChIKeyKGXUPKGXNCBMCC-UHFFFAOYSA-N
MW185.68 g/mol
LogP2.68
Rot. Bonds2

About 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol

3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol (PubChem CID 169454603) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol
PubChem CID169454603
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Name3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol
SMILESSCC=Cc1cc(Cl)ccn1
InChIInChI=1S/C8H8ClNS/c9-7-3-4-10-8(6-7)2-1-5-11/h1-4,6,11H,5H2
InChIKeyKGXUPKGXNCBMCC-UHFFFAOYSA-N
XLogP2.68
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol (CID 169454603) is 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol is SCC=Cc1cc(Cl)ccn1.
What is the InChIKey of 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol?
The InChIKey is KGXUPKGXNCBMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS/c9-7-3-4-10-8(6-7)2-1-5-11/h1-4,6,11H,5H2.
What are the key properties of 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol?
3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol has a molecular weight of 185.68 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).