2-(trichloromethyl)-1,3-oxathian-6-one

C5H5Cl3O2S — CID 21161647

IUPAC2-(trichloromethyl)-1,3-oxathian-6-one
SMILESO=C1CCSC(C(Cl)(Cl)Cl)O1
InChIInChI=1S/C5H5Cl3O2S/c6-5(7,8)4-10-3(9)1-2-11-4/h4H,1-2H2
InChIKeyBIKYXBGCBSKBOT-UHFFFAOYSA-N
MW235.52 g/mol
LogP2.36
Rot. Bonds

About 2-(trichloromethyl)-1,3-oxathian-6-one

2-(trichloromethyl)-1,3-oxathian-6-one (PubChem CID 21161647) has the molecular formula C5H5Cl3O2S and a molecular weight of 235.52 g/mol. Its IUPAC name is 2-(trichloromethyl)-1,3-oxathian-6-one.

Molecular Properties

Compound Name2-(trichloromethyl)-1,3-oxathian-6-one
PubChem CID21161647
Molecular FormulaC5H5Cl3O2S
Molecular Weight235.52 g/mol
Exact Mass233.91
IUPAC Name2-(trichloromethyl)-1,3-oxathian-6-one
SMILESO=C1CCSC(C(Cl)(Cl)Cl)O1
InChIInChI=1S/C5H5Cl3O2S/c6-5(7,8)4-10-3(9)1-2-11-4/h4H,1-2H2
InChIKeyBIKYXBGCBSKBOT-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(trichloromethyl)-1,3-oxathian-6-one?
The IUPAC name of 2-(trichloromethyl)-1,3-oxathian-6-one (CID 21161647) is 2-(trichloromethyl)-1,3-oxathian-6-one.
What is the SMILES notation for 2-(trichloromethyl)-1,3-oxathian-6-one?
The canonical SMILES for 2-(trichloromethyl)-1,3-oxathian-6-one is O=C1CCSC(C(Cl)(Cl)Cl)O1.
What is the InChIKey of 2-(trichloromethyl)-1,3-oxathian-6-one?
The InChIKey is BIKYXBGCBSKBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3O2S/c6-5(7,8)4-10-3(9)1-2-11-4/h4H,1-2H2.
What are the key properties of 2-(trichloromethyl)-1,3-oxathian-6-one?
2-(trichloromethyl)-1,3-oxathian-6-one has a molecular weight of 235.52 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethyl)-1,3-oxathian-6-one is sourced from PubChem (CID 21161647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).