(4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate

C5H4ClN3OS — CID 88599882

IUPAC(4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate
SMILESN#CSCOc1[nH]ncc1Cl
InChIInChI=1S/C5H4ClN3OS/c6-4-1-8-9-5(4)10-3-11-2-7/h1H,3H2,(H,8,9)
InChIKeyBMVRVXOWHADAOO-UHFFFAOYSA-N
MW189.63 g/mol
LogP1.61
Rot. Bonds3

About (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate

(4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate (PubChem CID 88599882) has the molecular formula C5H4ClN3OS and a molecular weight of 189.63 g/mol. Its IUPAC name is (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate.

Molecular Properties

Compound Name(4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate
PubChem CID88599882
Molecular FormulaC5H4ClN3OS
Molecular Weight189.63 g/mol
Exact Mass188.98
IUPAC Name(4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate
SMILESN#CSCOc1[nH]ncc1Cl
InChIInChI=1S/C5H4ClN3OS/c6-4-1-8-9-5(4)10-3-11-2-7/h1H,3H2,(H,8,9)
InChIKeyBMVRVXOWHADAOO-UHFFFAOYSA-N
XLogP1.61
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.63
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate?
The IUPAC name of (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate (CID 88599882) is (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate.
What is the SMILES notation for (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate?
The canonical SMILES for (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate is N#CSCOc1[nH]ncc1Cl.
What is the InChIKey of (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate?
The InChIKey is BMVRVXOWHADAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3OS/c6-4-1-8-9-5(4)10-3-11-2-7/h1H,3H2,(H,8,9).
What are the key properties of (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate?
(4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate has a molecular weight of 189.63 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrazol-5-yl)oxymethyl thiocyanate is sourced from PubChem (CID 88599882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).