3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol

C7H7ClN2S — CID 169454571

IUPAC3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol
SMILESSCC=Cc1cnc(Cl)nc1
InChIInChI=1S/C7H7ClN2S/c8-7-9-4-6(5-10-7)2-1-3-11/h1-2,4-5,11H,3H2
InChIKeyJAZFLIHESDGQEH-UHFFFAOYSA-N
MW186.67 g/mol
LogP2.07
Rot. Bonds2

About 3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol

3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol (PubChem CID 169454571) has the molecular formula C7H7ClN2S and a molecular weight of 186.67 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol
PubChem CID169454571
Molecular FormulaC7H7ClN2S
Molecular Weight186.67 g/mol
Exact Mass186.00
IUPAC Name3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol
SMILESSCC=Cc1cnc(Cl)nc1
InChIInChI=1S/C7H7ClN2S/c8-7-9-4-6(5-10-7)2-1-3-11/h1-2,4-5,11H,3H2
InChIKeyJAZFLIHESDGQEH-UHFFFAOYSA-N
XLogP2.07
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.67
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol (CID 169454571) is 3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol is SCC=Cc1cnc(Cl)nc1.
What is the InChIKey of 3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol?
The InChIKey is JAZFLIHESDGQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2S/c8-7-9-4-6(5-10-7)2-1-3-11/h1-2,4-5,11H,3H2.
What are the key properties of 3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol?
3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol has a molecular weight of 186.67 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).