2-(chloromethyl)benzo[f]thiochromen-1-one

C14H9ClOS — CID 15235366

IUPAC2-(chloromethyl)benzo[f]thiochromen-1-one
SMILESO=c1c(CCl)csc2ccc3ccccc3c12
InChIInChI=1S/C14H9ClOS/c15-7-10-8-17-12-6-5-9-3-1-2-4-11(9)13(12)14(10)16/h1-6,8H,7H2
InChIKeyGBRYIXMNZQLTKQ-UHFFFAOYSA-N
MW260.75 g/mol
LogP4.15
Rot. Bonds1

About 2-(chloromethyl)benzo[f]thiochromen-1-one

2-(chloromethyl)benzo[f]thiochromen-1-one (PubChem CID 15235366) has the molecular formula C14H9ClOS and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-(chloromethyl)benzo[f]thiochromen-1-one.

Molecular Properties

Compound Name2-(chloromethyl)benzo[f]thiochromen-1-one
PubChem CID15235366
Molecular FormulaC14H9ClOS
Molecular Weight260.75 g/mol
Exact Mass260.01
IUPAC Name2-(chloromethyl)benzo[f]thiochromen-1-one
SMILESO=c1c(CCl)csc2ccc3ccccc3c12
InChIInChI=1S/C14H9ClOS/c15-7-10-8-17-12-6-5-9-3-1-2-4-11(9)13(12)14(10)16/h1-6,8H,7H2
InChIKeyGBRYIXMNZQLTKQ-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)benzo[f]thiochromen-1-one?
The IUPAC name of 2-(chloromethyl)benzo[f]thiochromen-1-one (CID 15235366) is 2-(chloromethyl)benzo[f]thiochromen-1-one.
What is the SMILES notation for 2-(chloromethyl)benzo[f]thiochromen-1-one?
The canonical SMILES for 2-(chloromethyl)benzo[f]thiochromen-1-one is O=c1c(CCl)csc2ccc3ccccc3c12.
What is the InChIKey of 2-(chloromethyl)benzo[f]thiochromen-1-one?
The InChIKey is GBRYIXMNZQLTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClOS/c15-7-10-8-17-12-6-5-9-3-1-2-4-11(9)13(12)14(10)16/h1-6,8H,7H2.
What are the key properties of 2-(chloromethyl)benzo[f]thiochromen-1-one?
2-(chloromethyl)benzo[f]thiochromen-1-one has a molecular weight of 260.75 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)benzo[f]thiochromen-1-one is sourced from PubChem (CID 15235366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).