2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol

C7H9ClN2OS — CID 115695421

IUPAC2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol
SMILESCC(CO)Sc1ccnc(Cl)n1
InChIInChI=1S/C7H9ClN2OS/c1-5(4-11)12-6-2-3-9-7(8)10-6/h2-3,5,11H,4H2,1H3
InChIKeyXLSXEFGZYJKROQ-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.60
Rot. Bonds3

About 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol

2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol (PubChem CID 115695421) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol
PubChem CID115695421
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol
SMILESCC(CO)Sc1ccnc(Cl)n1
InChIInChI=1S/C7H9ClN2OS/c1-5(4-11)12-6-2-3-9-7(8)10-6/h2-3,5,11H,4H2,1H3
InChIKeyXLSXEFGZYJKROQ-UHFFFAOYSA-N
XLogP1.60
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol?
The IUPAC name of 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol (CID 115695421) is 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol.
What is the SMILES notation for 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol?
The canonical SMILES for 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol is CC(CO)Sc1ccnc(Cl)n1.
What is the InChIKey of 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol?
The InChIKey is XLSXEFGZYJKROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c1-5(4-11)12-6-2-3-9-7(8)10-6/h2-3,5,11H,4H2,1H3.
What are the key properties of 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol?
2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol has a molecular weight of 204.68 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol is sourced from PubChem (CID 115695421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).