[4-(chloromethyl)pyrimidin-2-yl]methanesulfinate

C6H6ClN2O2S- — CID 175258340

IUPAC[4-(chloromethyl)pyrimidin-2-yl]methanesulfinate
SMILESO=S([O-])Cc1nccc(CCl)n1
InChIInChI=1S/C6H7ClN2O2S/c7-3-5-1-2-8-6(9-5)4-12(10)11/h1-2H,3-4H2,(H,10,11)/p-1
InChIKeyNYXASWJLILRTSX-UHFFFAOYSA-M
MW205.65 g/mol
LogP0.59
Rot. Bonds3

About [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate

[4-(chloromethyl)pyrimidin-2-yl]methanesulfinate (PubChem CID 175258340) has the molecular formula C6H6ClN2O2S- and a molecular weight of 205.65 g/mol. Its IUPAC name is [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(chloromethyl)pyrimidin-2-yl]methanesulfinate
PubChem CID175258340
Molecular FormulaC6H6ClN2O2S-
Molecular Weight205.65 g/mol
Exact Mass204.98
IUPAC Name[4-(chloromethyl)pyrimidin-2-yl]methanesulfinate
SMILESO=S([O-])Cc1nccc(CCl)n1
InChIInChI=1S/C6H7ClN2O2S/c7-3-5-1-2-8-6(9-5)4-12(10)11/h1-2H,3-4H2,(H,10,11)/p-1
InChIKeyNYXASWJLILRTSX-UHFFFAOYSA-M
XLogP0.59
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.65
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate?
The IUPAC name of [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate (CID 175258340) is [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate is O=S([O-])Cc1nccc(CCl)n1.
What is the InChIKey of [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate?
The InChIKey is NYXASWJLILRTSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7ClN2O2S/c7-3-5-1-2-8-6(9-5)4-12(10)11/h1-2H,3-4H2,(H,10,11)/p-1.
What are the key properties of [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate?
[4-(chloromethyl)pyrimidin-2-yl]methanesulfinate has a molecular weight of 205.65 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 175258340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).