3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol

C7H9ClN2OS — CID 66114985

IUPAC3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol
SMILESOCCCSc1ccnc(Cl)n1
InChIInChI=1S/C7H9ClN2OS/c8-7-9-3-2-6(10-7)12-5-1-4-11/h2-3,11H,1,4-5H2
InChIKeyWHNILOHYOFUQMO-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.60
Rot. Bonds4

About 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol

3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol (PubChem CID 66114985) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol
PubChem CID66114985
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol
SMILESOCCCSc1ccnc(Cl)n1
InChIInChI=1S/C7H9ClN2OS/c8-7-9-3-2-6(10-7)12-5-1-4-11/h2-3,11H,1,4-5H2
InChIKeyWHNILOHYOFUQMO-UHFFFAOYSA-N
XLogP1.60
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol (CID 66114985) is 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol is OCCCSc1ccnc(Cl)n1.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol?
The InChIKey is WHNILOHYOFUQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c8-7-9-3-2-6(10-7)12-5-1-4-11/h2-3,11H,1,4-5H2.
What are the key properties of 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol?
3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol has a molecular weight of 204.68 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)sulfanylpropan-1-ol is sourced from PubChem (CID 66114985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).