2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane

C9H11ClN2S — CID 169266233

IUPAC2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane
SMILESCC.Cc1cc(C#CS)nc(Cl)n1
InChIInChI=1S/C7H5ClN2S.C2H6/c1-5-4-6(2-3-11)10-7(8)9-5;1-2/h4,11H,1H3;1-2H3
InChIKeyGTZFKCCLUGUKHM-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.70
Rot. Bonds

About 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane

2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane (PubChem CID 169266233) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane.

Molecular Properties

Compound Name2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane
PubChem CID169266233
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane
SMILESCC.Cc1cc(C#CS)nc(Cl)n1
InChIInChI=1S/C7H5ClN2S.C2H6/c1-5-4-6(2-3-11)10-7(8)9-5;1-2/h4,11H,1H3;1-2H3
InChIKeyGTZFKCCLUGUKHM-UHFFFAOYSA-N
XLogP2.70
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane?
The IUPAC name of 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane (CID 169266233) is 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane.
What is the SMILES notation for 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane?
The canonical SMILES for 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane is CC.Cc1cc(C#CS)nc(Cl)n1.
What is the InChIKey of 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane?
The InChIKey is GTZFKCCLUGUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2S.C2H6/c1-5-4-6(2-3-11)10-7(8)9-5;1-2/h4,11H,1H3;1-2H3.
What are the key properties of 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane?
2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane has a molecular weight of 214.72 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methylpyrimidin-4-yl)ethynethiol;ethane is sourced from PubChem (CID 169266233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).