2,2-dimethyl-1-(sulfanyloxymethoxy)butane

C7H16O2S — CID 89299323

IUPAC2,2-dimethyl-1-(sulfanyloxymethoxy)butane
SMILESCCC(C)(C)COCOS
InChIInChI=1S/C7H16O2S/c1-4-7(2,3)5-8-6-9-10/h10H,4-6H2,1-3H3
InChIKeyJDGPNLPSSJQIBV-UHFFFAOYSA-N
MW164.27 g/mol
LogP2.26
Rot. Bonds5

About 2,2-dimethyl-1-(sulfanyloxymethoxy)butane

2,2-dimethyl-1-(sulfanyloxymethoxy)butane (PubChem CID 89299323) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2,2-dimethyl-1-(sulfanyloxymethoxy)butane.

Molecular Properties

Compound Name2,2-dimethyl-1-(sulfanyloxymethoxy)butane
PubChem CID89299323
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name2,2-dimethyl-1-(sulfanyloxymethoxy)butane
SMILESCCC(C)(C)COCOS
InChIInChI=1S/C7H16O2S/c1-4-7(2,3)5-8-6-9-10/h10H,4-6H2,1-3H3
InChIKeyJDGPNLPSSJQIBV-UHFFFAOYSA-N
XLogP2.26
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(sulfanyloxymethoxy)butane?
The IUPAC name of 2,2-dimethyl-1-(sulfanyloxymethoxy)butane (CID 89299323) is 2,2-dimethyl-1-(sulfanyloxymethoxy)butane.
What is the SMILES notation for 2,2-dimethyl-1-(sulfanyloxymethoxy)butane?
The canonical SMILES for 2,2-dimethyl-1-(sulfanyloxymethoxy)butane is CCC(C)(C)COCOS.
What is the InChIKey of 2,2-dimethyl-1-(sulfanyloxymethoxy)butane?
The InChIKey is JDGPNLPSSJQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-4-7(2,3)5-8-6-9-10/h10H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(sulfanyloxymethoxy)butane?
2,2-dimethyl-1-(sulfanyloxymethoxy)butane has a molecular weight of 164.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(sulfanyloxymethoxy)butane is sourced from PubChem (CID 89299323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).