(4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol

C6H6Cl2N2S — CID 122575658

IUPAC(4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol
SMILESCc1c(Cl)nc(CS)nc1Cl
InChIInChI=1S/C6H6Cl2N2S/c1-3-5(7)9-4(2-11)10-6(3)8/h11H,2H2,1H3
InChIKeyXDCRWNINLGEGSW-UHFFFAOYSA-N
MW209.10 g/mol
LogP2.52
Rot. Bonds1

About (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol

(4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol (PubChem CID 122575658) has the molecular formula C6H6Cl2N2S and a molecular weight of 209.10 g/mol. Its IUPAC name is (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol.

Molecular Properties

Compound Name(4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol
PubChem CID122575658
Molecular FormulaC6H6Cl2N2S
Molecular Weight209.10 g/mol
Exact Mass207.96
IUPAC Name(4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol
SMILESCc1c(Cl)nc(CS)nc1Cl
InChIInChI=1S/C6H6Cl2N2S/c1-3-5(7)9-4(2-11)10-6(3)8/h11H,2H2,1H3
InChIKeyXDCRWNINLGEGSW-UHFFFAOYSA-N
XLogP2.52
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.10
LogP ≤ 52.52
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 (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol?
The IUPAC name of (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol (CID 122575658) is (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol.
What is the SMILES notation for (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol?
The canonical SMILES for (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol is Cc1c(Cl)nc(CS)nc1Cl.
What is the InChIKey of (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol?
The InChIKey is XDCRWNINLGEGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2S/c1-3-5(7)9-4(2-11)10-6(3)8/h11H,2H2,1H3.
What are the key properties of (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol?
(4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol has a molecular weight of 209.10 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol is sourced from PubChem (CID 122575658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).