5-(chloromethyl)-1,3-oxathiolan-2-one

C4H5ClO2S — CID 14024148

IUPAC5-(chloromethyl)-1,3-oxathiolan-2-one
SMILESO=C1OC(CCl)CS1
InChIInChI=1S/C4H5ClO2S/c5-1-3-2-8-4(6)7-3/h3H,1-2H2
InChIKeyGUEMPWMDUMQPHW-UHFFFAOYSA-N
MW152.60 g/mol
LogP1.48
Rot. Bonds1

About 5-(chloromethyl)-1,3-oxathiolan-2-one

5-(chloromethyl)-1,3-oxathiolan-2-one (PubChem CID 14024148) has the molecular formula C4H5ClO2S and a molecular weight of 152.60 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-oxathiolan-2-one
PubChem CID14024148
Molecular FormulaC4H5ClO2S
Molecular Weight152.60 g/mol
Exact Mass151.97
IUPAC Name5-(chloromethyl)-1,3-oxathiolan-2-one
SMILESO=C1OC(CCl)CS1
InChIInChI=1S/C4H5ClO2S/c5-1-3-2-8-4(6)7-3/h3H,1-2H2
InChIKeyGUEMPWMDUMQPHW-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.60
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-oxathiolan-2-one?
The IUPAC name of 5-(chloromethyl)-1,3-oxathiolan-2-one (CID 14024148) is 5-(chloromethyl)-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-(chloromethyl)-1,3-oxathiolan-2-one?
The canonical SMILES for 5-(chloromethyl)-1,3-oxathiolan-2-one is O=C1OC(CCl)CS1.
What is the InChIKey of 5-(chloromethyl)-1,3-oxathiolan-2-one?
The InChIKey is GUEMPWMDUMQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO2S/c5-1-3-2-8-4(6)7-3/h3H,1-2H2.
What are the key properties of 5-(chloromethyl)-1,3-oxathiolan-2-one?
5-(chloromethyl)-1,3-oxathiolan-2-one has a molecular weight of 152.60 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-oxathiolan-2-one is sourced from PubChem (CID 14024148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).