[3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate

C14H11N3O2S — CID 155217791

IUPAC[3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate
SMILESCC#Cc1cccc(OC#N)c1COc1ccn(S)n1
InChIInChI=1S/C14H11N3O2S/c1-2-4-11-5-3-6-13(19-10-15)12(11)9-18-14-7-8-17(20)16-14/h3,5-8,20H,9H2,1H3
InChIKeyXMDOVMTVHCNURS-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.39
Rot. Bonds4

About [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate

[3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate (PubChem CID 155217791) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate.

Molecular Properties

Compound Name[3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate
PubChem CID155217791
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name[3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate
SMILESCC#Cc1cccc(OC#N)c1COc1ccn(S)n1
InChIInChI=1S/C14H11N3O2S/c1-2-4-11-5-3-6-13(19-10-15)12(11)9-18-14-7-8-17(20)16-14/h3,5-8,20H,9H2,1H3
InChIKeyXMDOVMTVHCNURS-UHFFFAOYSA-N
XLogP2.39
TPSA60.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate?
The IUPAC name of [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate (CID 155217791) is [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate.
What is the SMILES notation for [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate?
The canonical SMILES for [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate is CC#Cc1cccc(OC#N)c1COc1ccn(S)n1.
What is the InChIKey of [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate?
The InChIKey is XMDOVMTVHCNURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-2-4-11-5-3-6-13(19-10-15)12(11)9-18-14-7-8-17(20)16-14/h3,5-8,20H,9H2,1H3.
What are the key properties of [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate?
[3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate has a molecular weight of 285.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate is sourced from PubChem (CID 155217791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).