2-(chloromethyl)-2-methyl-1,3-oxathiolane

C5H9ClOS — CID 19767952

IUPAC2-(chloromethyl)-2-methyl-1,3-oxathiolane
SMILESCC1(CCl)OCCS1
InChIInChI=1S/C5H9ClOS/c1-5(4-6)7-2-3-8-5/h2-4H2,1H3
InChIKeyMPBKYIQSQCCXJK-UHFFFAOYSA-N
MW152.65 g/mol
LogP1.70
Rot. Bonds1

About 2-(chloromethyl)-2-methyl-1,3-oxathiolane

2-(chloromethyl)-2-methyl-1,3-oxathiolane (PubChem CID 19767952) has the molecular formula C5H9ClOS and a molecular weight of 152.65 g/mol. Its IUPAC name is 2-(chloromethyl)-2-methyl-1,3-oxathiolane.

Molecular Properties

Compound Name2-(chloromethyl)-2-methyl-1,3-oxathiolane
PubChem CID19767952
Molecular FormulaC5H9ClOS
Molecular Weight152.65 g/mol
Exact Mass152.01
IUPAC Name2-(chloromethyl)-2-methyl-1,3-oxathiolane
SMILESCC1(CCl)OCCS1
InChIInChI=1S/C5H9ClOS/c1-5(4-6)7-2-3-8-5/h2-4H2,1H3
InChIKeyMPBKYIQSQCCXJK-UHFFFAOYSA-N
XLogP1.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.65
LogP ≤ 51.70
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 2-(chloromethyl)-2-methyl-1,3-oxathiolane?
The IUPAC name of 2-(chloromethyl)-2-methyl-1,3-oxathiolane (CID 19767952) is 2-(chloromethyl)-2-methyl-1,3-oxathiolane.
What is the SMILES notation for 2-(chloromethyl)-2-methyl-1,3-oxathiolane?
The canonical SMILES for 2-(chloromethyl)-2-methyl-1,3-oxathiolane is CC1(CCl)OCCS1.
What is the InChIKey of 2-(chloromethyl)-2-methyl-1,3-oxathiolane?
The InChIKey is MPBKYIQSQCCXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClOS/c1-5(4-6)7-2-3-8-5/h2-4H2,1H3.
What are the key properties of 2-(chloromethyl)-2-methyl-1,3-oxathiolane?
2-(chloromethyl)-2-methyl-1,3-oxathiolane has a molecular weight of 152.65 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-methyl-1,3-oxathiolane is sourced from PubChem (CID 19767952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).