2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane

C7H14O3S — CID 126562588

IUPAC2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane
SMILESCSOCC1COC(C)(C)O1
InChIInChI=1S/C7H14O3S/c1-7(2)8-4-6(10-7)5-9-11-3/h6H,4-5H2,1-3H3
InChIKeyCWQKAFNMOAJYDI-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.43
Rot. Bonds3

About 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane

2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane (PubChem CID 126562588) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane
PubChem CID126562588
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane
SMILESCSOCC1COC(C)(C)O1
InChIInChI=1S/C7H14O3S/c1-7(2)8-4-6(10-7)5-9-11-3/h6H,4-5H2,1-3H3
InChIKeyCWQKAFNMOAJYDI-UHFFFAOYSA-N
XLogP1.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
CID 166695399
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
4-(cyclopropylmethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 146450833
(4S)-4-(2-methoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 57158294
(4R)-2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane
CID 102409102
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
tert-butyl-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 10105989
dichloro-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-sulfanylidene-lambda5-phosphane
CID 14699861
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 1-methylcyclohexane-1-carboxylate
CID 54127614
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 160799627
(E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxyethenediazonium
CID 10013018

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane (CID 126562588) is 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane is CSOCC1COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane?
The InChIKey is CWQKAFNMOAJYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7(2)8-4-6(10-7)5-9-11-3/h6H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane?
2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane has a molecular weight of 178.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane is sourced from PubChem (CID 126562588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).