2-tert-butyl-4-methyl-1,3-oxathiol-5-ol

C8H14O2S — CID 86036382

IUPAC2-tert-butyl-4-methyl-1,3-oxathiol-5-ol
SMILESCC1=C(O)OC(C(C)(C)C)S1
InChIInChI=1S/C8H14O2S/c1-5-6(9)10-7(11-5)8(2,3)4/h7,9H,1-4H3
InChIKeyYIRCRUWWOWVHOL-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.87
Rot. Bonds

About 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol

2-tert-butyl-4-methyl-1,3-oxathiol-5-ol (PubChem CID 86036382) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-1,3-oxathiol-5-ol
PubChem CID86036382
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-tert-butyl-4-methyl-1,3-oxathiol-5-ol
SMILESCC1=C(O)OC(C(C)(C)C)S1
InChIInChI=1S/C8H14O2S/c1-5-6(9)10-7(11-5)8(2,3)4/h7,9H,1-4H3
InChIKeyYIRCRUWWOWVHOL-UHFFFAOYSA-N
XLogP2.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrofuran
CID 59908870
4,5-ditert-butyl-1,3-oxathiolan-2-one
CID 20744982
2-tert-butyl-4-[(E)-1-hydroxy-2-methylbut-2-enyl]-1,3-oxathiolan-5-one
CID 70888857
1,3-ditert-butyl-4,5-dimethyl-2-propan-2-ylideneimidazole
CID 132571213
2-(4,5-dimethyl-1,3-dithiol-2-yl)-4,5-dimethyl-1,3-dithiole
CID 129190525
(5S)-5-(2-hydroxypropan-2-yl)oxolan-2-one
CID 12872230
4-(2-aminopropan-2-yl)-2-methylbenzene-1,3-diol
CID 117278740
diethyl 2,3-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
CID 12025309
2-tert-butyl-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-one
CID 2794075
2-(2-hydroxypropan-2-yl)-4-iodo-5-methylphenol
CID 162410657
2-[(2S)-2-amino-1-hydroxypropan-2-yl]-4,5-dimethylphenol
CID 130610700
5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol
CID 88560180

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol?
The IUPAC name of 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol (CID 86036382) is 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol.
What is the SMILES notation for 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol?
The canonical SMILES for 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol is CC1=C(O)OC(C(C)(C)C)S1.
What is the InChIKey of 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol?
The InChIKey is YIRCRUWWOWVHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-5-6(9)10-7(11-5)8(2,3)4/h7,9H,1-4H3.
What are the key properties of 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol?
2-tert-butyl-4-methyl-1,3-oxathiol-5-ol has a molecular weight of 174.26 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-1,3-oxathiol-5-ol is sourced from PubChem (CID 86036382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).