4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane

C6H10Cl2O2S — CID 12549598

IUPAC4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane
SMILESCC1OC(CCl)SC(CCl)O1
InChIInChI=1S/C6H10Cl2O2S/c1-4-9-5(2-7)11-6(3-8)10-4/h4-6H,2-3H2,1H3
InChIKeyKGJCAPNMTQADJY-UHFFFAOYSA-N
MW217.12 g/mol
LogP2.24
Rot. Bonds2

About 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane

4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane (PubChem CID 12549598) has the molecular formula C6H10Cl2O2S and a molecular weight of 217.12 g/mol. Its IUPAC name is 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane.

Molecular Properties

Compound Name4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane
PubChem CID12549598
Molecular FormulaC6H10Cl2O2S
Molecular Weight217.12 g/mol
Exact Mass215.98
IUPAC Name4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane
SMILESCC1OC(CCl)SC(CCl)O1
InChIInChI=1S/C6H10Cl2O2S/c1-4-9-5(2-7)11-6(3-8)10-4/h4-6H,2-3H2,1H3
InChIKeyKGJCAPNMTQADJY-UHFFFAOYSA-N
XLogP2.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 52.24
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 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane?
The IUPAC name of 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane (CID 12549598) is 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane.
What is the SMILES notation for 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane?
The canonical SMILES for 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane is CC1OC(CCl)SC(CCl)O1.
What is the InChIKey of 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane?
The InChIKey is KGJCAPNMTQADJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O2S/c1-4-9-5(2-7)11-6(3-8)10-4/h4-6H,2-3H2,1H3.
What are the key properties of 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane?
4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane has a molecular weight of 217.12 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(chloromethyl)-2-methyl-1,3,5-dioxathiane is sourced from PubChem (CID 12549598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).