O-(2-hydroxy-2-methylpropyl) ethanethioate

C6H12O2S — CID 88671393

IUPACO-(2-hydroxy-2-methylpropyl) ethanethioate
SMILESCC(=S)OCC(C)(C)O
InChIInChI=1S/C6H12O2S/c1-5(9)8-4-6(2,3)7/h7H,4H2,1-3H3
InChIKeyVMUSULSZQLUNBU-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.12
Rot. Bonds2

About O-(2-hydroxy-2-methylpropyl) ethanethioate

O-(2-hydroxy-2-methylpropyl) ethanethioate (PubChem CID 88671393) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is O-(2-hydroxy-2-methylpropyl) ethanethioate.

Molecular Properties

Compound NameO-(2-hydroxy-2-methylpropyl) ethanethioate
PubChem CID88671393
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC NameO-(2-hydroxy-2-methylpropyl) ethanethioate
SMILESCC(=S)OCC(C)(C)O
InChIInChI=1S/C6H12O2S/c1-5(9)8-4-6(2,3)7/h7H,4H2,1-3H3
InChIKeyVMUSULSZQLUNBU-UHFFFAOYSA-N
XLogP1.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
O-(iodomethyl) ethanethioate
CID 141477930
O-(3-ethanethioyloxypropyl) ethanethioate
CID 15121040
2-methyl-1-propan-2-yloxypropan-2-ol
CID 547751
1-(1-amino-4-fluorohexa-2,4-dien-2-yl)oxy-2-methylpropan-2-ol
CID 123925125
1-(2-methoxypropoxy)-2-methylpropan-2-ol
CID 157369312
2-amino-5-methylhexane-2,5-diol
CID 175528069
methanamine;2-methylbutan-2-ol
CID 142079467
lanthanum;tris(2-methyl-1-propoxypropan-2-ol)
CID 87836481
1-(2-ethoxyethoxy)-2-methylpropan-2-ol
CID 20617821
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylpropan-2-ol
CID 176872926
1-(3-aminocyclobutyl)oxy-2-methylpropan-2-ol
CID 106940408

Frequently Asked Questions

What is the IUPAC name of O-(2-hydroxy-2-methylpropyl) ethanethioate?
The IUPAC name of O-(2-hydroxy-2-methylpropyl) ethanethioate (CID 88671393) is O-(2-hydroxy-2-methylpropyl) ethanethioate.
What is the SMILES notation for O-(2-hydroxy-2-methylpropyl) ethanethioate?
The canonical SMILES for O-(2-hydroxy-2-methylpropyl) ethanethioate is CC(=S)OCC(C)(C)O.
What is the InChIKey of O-(2-hydroxy-2-methylpropyl) ethanethioate?
The InChIKey is VMUSULSZQLUNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-5(9)8-4-6(2,3)7/h7H,4H2,1-3H3.
What are the key properties of O-(2-hydroxy-2-methylpropyl) ethanethioate?
O-(2-hydroxy-2-methylpropyl) ethanethioate has a molecular weight of 148.23 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-hydroxy-2-methylpropyl) ethanethioate is sourced from PubChem (CID 88671393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).