iodomethyl 2-(4-thiocyanatophenyl)acetate

C10H8INO2S — CID 20871607

IUPACiodomethyl 2-(4-thiocyanatophenyl)acetate
SMILESN#CSc1ccc(CC(=O)OCI)cc1
InChIInChI=1S/C10H8INO2S/c11-6-14-10(13)5-8-1-3-9(4-2-8)15-7-12/h1-4H,5-6H2
InChIKeyGMMHCCWHSPDYBF-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.74
Rot. Bonds4

About iodomethyl 2-(4-thiocyanatophenyl)acetate

iodomethyl 2-(4-thiocyanatophenyl)acetate (PubChem CID 20871607) has the molecular formula C10H8INO2S and a molecular weight of 333.15 g/mol. Its IUPAC name is iodomethyl 2-(4-thiocyanatophenyl)acetate.

Molecular Properties

Compound Nameiodomethyl 2-(4-thiocyanatophenyl)acetate
PubChem CID20871607
Molecular FormulaC10H8INO2S
Molecular Weight333.15 g/mol
Exact Mass332.93
IUPAC Nameiodomethyl 2-(4-thiocyanatophenyl)acetate
SMILESN#CSc1ccc(CC(=O)OCI)cc1
InChIInChI=1S/C10H8INO2S/c11-6-14-10(13)5-8-1-3-9(4-2-8)15-7-12/h1-4H,5-6H2
InChIKeyGMMHCCWHSPDYBF-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodomethyl 2-(4-thiocyanatophenyl)acetate?
The IUPAC name of iodomethyl 2-(4-thiocyanatophenyl)acetate (CID 20871607) is iodomethyl 2-(4-thiocyanatophenyl)acetate.
What is the SMILES notation for iodomethyl 2-(4-thiocyanatophenyl)acetate?
The canonical SMILES for iodomethyl 2-(4-thiocyanatophenyl)acetate is N#CSc1ccc(CC(=O)OCI)cc1.
What is the InChIKey of iodomethyl 2-(4-thiocyanatophenyl)acetate?
The InChIKey is GMMHCCWHSPDYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2S/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 iodomethyl 2-(4-thiocyanatophenyl)acetate?
iodomethyl 2-(4-thiocyanatophenyl)acetate has a molecular weight of 333.15 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 2-(4-thiocyanatophenyl)acetate is sourced from PubChem (CID 20871607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).