chloromethyl 2-(4-thiocyanatophenyl)acetate

C10H8ClNO2S — CID 20871597

IUPACchloromethyl 2-(4-thiocyanatophenyl)acetate
SMILESN#CSc1ccc(CC(=O)OCCl)cc1
InChIInChI=1S/C10H8ClNO2S/c11-6-14-10(13)5-8-1-3-9(4-2-8)15-7-12/h1-4H,5-6H2
InChIKeyIRMOWQIJKVYTRP-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.54
Rot. Bonds4

About chloromethyl 2-(4-thiocyanatophenyl)acetate

chloromethyl 2-(4-thiocyanatophenyl)acetate (PubChem CID 20871597) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is chloromethyl 2-(4-thiocyanatophenyl)acetate.

Molecular Properties

Compound Namechloromethyl 2-(4-thiocyanatophenyl)acetate
PubChem CID20871597
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Namechloromethyl 2-(4-thiocyanatophenyl)acetate
SMILESN#CSc1ccc(CC(=O)OCCl)cc1
InChIInChI=1S/C10H8ClNO2S/c11-6-14-10(13)5-8-1-3-9(4-2-8)15-7-12/h1-4H,5-6H2
InChIKeyIRMOWQIJKVYTRP-UHFFFAOYSA-N
XLogP2.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-(4-thiocyanatophenyl)acetate?
The IUPAC name of chloromethyl 2-(4-thiocyanatophenyl)acetate (CID 20871597) is chloromethyl 2-(4-thiocyanatophenyl)acetate.
What is the SMILES notation for chloromethyl 2-(4-thiocyanatophenyl)acetate?
The canonical SMILES for chloromethyl 2-(4-thiocyanatophenyl)acetate is N#CSc1ccc(CC(=O)OCCl)cc1.
What is the InChIKey of chloromethyl 2-(4-thiocyanatophenyl)acetate?
The InChIKey is IRMOWQIJKVYTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c11-6-14-10(13)5-8-1-3-9(4-2-8)15-7-12/h1-4H,5-6H2.
What are the key properties of chloromethyl 2-(4-thiocyanatophenyl)acetate?
chloromethyl 2-(4-thiocyanatophenyl)acetate has a molecular weight of 241.70 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-(4-thiocyanatophenyl)acetate is sourced from PubChem (CID 20871597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).