1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol

C7H9ClN2OS — CID 10058760

IUPAC1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol
SMILESOC(CCl)CSc1ccncn1
InChIInChI=1S/C7H9ClN2OS/c8-3-6(11)4-12-7-1-2-9-5-10-7/h1-2,5-6,11H,3-4H2
InChIKeyAVIZYJQJIRLRGL-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.17
Rot. Bonds4

About 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol

1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol (PubChem CID 10058760) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol
PubChem CID10058760
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol
SMILESOC(CCl)CSc1ccncn1
InChIInChI=1S/C7H9ClN2OS/c8-3-6(11)4-12-7-1-2-9-5-10-7/h1-2,5-6,11H,3-4H2
InChIKeyAVIZYJQJIRLRGL-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol (CID 10058760) is 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol is OC(CCl)CSc1ccncn1.
What is the InChIKey of 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol?
The InChIKey is AVIZYJQJIRLRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c8-3-6(11)4-12-7-1-2-9-5-10-7/h1-2,5-6,11H,3-4H2.
What are the key properties of 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol?
1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol has a molecular weight of 204.68 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-pyrimidin-4-ylsulfanylpropan-2-ol is sourced from PubChem (CID 10058760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).