4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane

C12H15ClFNS — CID 61419199

IUPAC4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane
SMILESFc1ccc(N2CCCSCC2)c(CCl)c1
InChIInChI=1S/C12H15ClFNS/c13-9-10-8-11(14)2-3-12(10)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,9H2
InChIKeyLCZHJAKQJZFFIX-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.51
Rot. Bonds2

About 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane

4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane (PubChem CID 61419199) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane
PubChem CID61419199
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane
SMILESFc1ccc(N2CCCSCC2)c(CCl)c1
InChIInChI=1S/C12H15ClFNS/c13-9-10-8-11(14)2-3-12(10)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,9H2
InChIKeyLCZHJAKQJZFFIX-UHFFFAOYSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane?
The IUPAC name of 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane (CID 61419199) is 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane.
What is the SMILES notation for 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane?
The canonical SMILES for 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane is Fc1ccc(N2CCCSCC2)c(CCl)c1.
What is the InChIKey of 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane?
The InChIKey is LCZHJAKQJZFFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c13-9-10-8-11(14)2-3-12(10)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,9H2.
What are the key properties of 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane?
4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane has a molecular weight of 259.78 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane is sourced from PubChem (CID 61419199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).