(5-chloropyrimidin-2-yl)methanethiol

C5H5ClN2S — CID 123681158

IUPAC(5-chloropyrimidin-2-yl)methanethiol
SMILESSCc1ncc(Cl)cn1
InChIInChI=1S/C5H5ClN2S/c6-4-1-7-5(3-9)8-2-4/h1-2,9H,3H2
InChIKeyXCLVJQCOSAXIJJ-UHFFFAOYSA-N
MW160.63 g/mol
LogP1.56
Rot. Bonds1

About (5-chloropyrimidin-2-yl)methanethiol

(5-chloropyrimidin-2-yl)methanethiol (PubChem CID 123681158) has the molecular formula C5H5ClN2S and a molecular weight of 160.63 g/mol. Its IUPAC name is (5-chloropyrimidin-2-yl)methanethiol.

Molecular Properties

Compound Name(5-chloropyrimidin-2-yl)methanethiol
PubChem CID123681158
Molecular FormulaC5H5ClN2S
Molecular Weight160.63 g/mol
Exact Mass159.99
IUPAC Name(5-chloropyrimidin-2-yl)methanethiol
SMILESSCc1ncc(Cl)cn1
InChIInChI=1S/C5H5ClN2S/c6-4-1-7-5(3-9)8-2-4/h1-2,9H,3H2
InChIKeyXCLVJQCOSAXIJJ-UHFFFAOYSA-N
XLogP1.56
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.63
LogP ≤ 51.56
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 (5-chloropyrimidin-2-yl)methanethiol?
The IUPAC name of (5-chloropyrimidin-2-yl)methanethiol (CID 123681158) is (5-chloropyrimidin-2-yl)methanethiol.
What is the SMILES notation for (5-chloropyrimidin-2-yl)methanethiol?
The canonical SMILES for (5-chloropyrimidin-2-yl)methanethiol is SCc1ncc(Cl)cn1.
What is the InChIKey of (5-chloropyrimidin-2-yl)methanethiol?
The InChIKey is XCLVJQCOSAXIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2S/c6-4-1-7-5(3-9)8-2-4/h1-2,9H,3H2.
What are the key properties of (5-chloropyrimidin-2-yl)methanethiol?
(5-chloropyrimidin-2-yl)methanethiol has a molecular weight of 160.63 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloropyrimidin-2-yl)methanethiol is sourced from PubChem (CID 123681158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).