O-(2-methylbutan-2-yl) methanethioate

C6H12OS — CID 87568732

IUPACO-(2-methylbutan-2-yl) methanethioate
SMILESCCC(C)(C)OC=S
InChIInChI=1S/C6H12OS/c1-4-6(2,3)7-5-8/h5H,4H2,1-3H3
InChIKeyUMNFYSULTFRGLP-UHFFFAOYSA-N
MW132.23 g/mol
LogP2.15
Rot. Bonds3

About O-(2-methylbutan-2-yl) methanethioate

O-(2-methylbutan-2-yl) methanethioate (PubChem CID 87568732) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is O-(2-methylbutan-2-yl) methanethioate.

Molecular Properties

Compound NameO-(2-methylbutan-2-yl) methanethioate
PubChem CID87568732
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC NameO-(2-methylbutan-2-yl) methanethioate
SMILESCCC(C)(C)OC=S
InChIInChI=1S/C6H12OS/c1-4-6(2,3)7-5-8/h5H,4H2,1-3H3
InChIKeyUMNFYSULTFRGLP-UHFFFAOYSA-N
XLogP2.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-methylbutan-2-yl) methanethioate?
The IUPAC name of O-(2-methylbutan-2-yl) methanethioate (CID 87568732) is O-(2-methylbutan-2-yl) methanethioate.
What is the SMILES notation for O-(2-methylbutan-2-yl) methanethioate?
The canonical SMILES for O-(2-methylbutan-2-yl) methanethioate is CCC(C)(C)OC=S.
What is the InChIKey of O-(2-methylbutan-2-yl) methanethioate?
The InChIKey is UMNFYSULTFRGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-4-6(2,3)7-5-8/h5H,4H2,1-3H3.
What are the key properties of O-(2-methylbutan-2-yl) methanethioate?
O-(2-methylbutan-2-yl) methanethioate has a molecular weight of 132.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methylbutan-2-yl) methanethioate is sourced from PubChem (CID 87568732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).