[2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite

C14H11ClN2O2S — CID 22599700

IUPAC[2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite
SMILESCC#CCOc1cc(Oc2ccccc2SCl)ncn1
InChIInChI=1S/C14H11ClN2O2S/c1-2-3-8-18-13-9-14(17-10-16-13)19-11-6-4-5-7-12(11)20-15/h4-7,9-10H,8H2,1H3
InChIKeyCXDHIUWPYGTMQM-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.92
Rot. Bonds5

About [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite

[2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite (PubChem CID 22599700) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite.

Molecular Properties

Compound Name[2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite
PubChem CID22599700
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name[2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite
SMILESCC#CCOc1cc(Oc2ccccc2SCl)ncn1
InChIInChI=1S/C14H11ClN2O2S/c1-2-3-8-18-13-9-14(17-10-16-13)19-11-6-4-5-7-12(11)20-15/h4-7,9-10H,8H2,1H3
InChIKeyCXDHIUWPYGTMQM-UHFFFAOYSA-N
XLogP3.92
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite?
The IUPAC name of [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite (CID 22599700) is [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite.
What is the SMILES notation for [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite?
The canonical SMILES for [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite is CC#CCOc1cc(Oc2ccccc2SCl)ncn1.
What is the InChIKey of [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite?
The InChIKey is CXDHIUWPYGTMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c1-2-3-8-18-13-9-14(17-10-16-13)19-11-6-4-5-7-12(11)20-15/h4-7,9-10H,8H2,1H3.
What are the key properties of [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite?
[2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite has a molecular weight of 306.77 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-but-2-ynoxypyrimidin-4-yl)oxyphenyl] thiohypochlorite is sourced from PubChem (CID 22599700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).