(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane

C7H13ClO2 — CID 174865524

IUPAC(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCC[C@@H](CCl)O1
InChIInChI=1S/C7H13ClO2/c1-7(2)9-4-3-6(5-8)10-7/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyUSFAZIFSPWRYNM-LURJTMIESA-N
MW164.63 g/mol
LogP1.77
Rot. Bonds1

About (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane

(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane (PubChem CID 174865524) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
PubChem CID174865524
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCC[C@@H](CCl)O1
InChIInChI=1S/C7H13ClO2/c1-7(2)9-4-3-6(5-8)10-7/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyUSFAZIFSPWRYNM-LURJTMIESA-N
XLogP1.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chloromethyl-[1,3]dioxane
CID 4985599
2-(Dichloromethyl)-2-methyl-1,3-dioxane
CID 12529889
2,2-Bis(chloromethyl)-1,3-dioxane
CID 3829870
2-Chloromethyl-2,4-dimethyl-1,3-dioxane
CID 303687
(4R,6S)-2-(chloromethyl)-4,6-dimethyl-1,3-dioxane
CID 342240
2-(Chloromethyl)-4-methyl-1,3-dioxane
CID 252930
2-(Chloromethyl)-4,6-dimethyl-1,3-dioxane
CID 4298801
2-(2-Chloroethyl)-2-(chloromethyl)-1,3-dioxane
CID 44595615
4-(Chloromethyl)-2-methyl-1,3-dioxane
CID 70231457
2-(Dichloromethyl)-4-ethyl-2-methyl-1,3-dioxane
CID 70372525
2-(3-Chloropropyl)-2-methyl-1,3-dioxane
CID 71333005
4-(Chloromethyl)-2,2,6-trimethyl-1,3-dioxane
CID 123279305

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane (CID 174865524) is (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane is CC1(C)OCC[C@@H](CCl)O1.
What is the InChIKey of (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane?
The InChIKey is USFAZIFSPWRYNM-LURJTMIESA-N. The full InChI is InChI=1S/C7H13ClO2/c1-7(2)9-4-3-6(5-8)10-7/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane?
(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane has a molecular weight of 164.63 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 174865524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).