O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate

C12H16O3S2 — CID 167106984

IUPACO-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate
SMILESCC(C)C(=S)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O3S2/c1-9(2)12(16)15-8-10-4-6-11(7-5-10)17(3,13)14/h4-7,9H,8H2,1-3H3
InChIKeyVEOQWMXJKURZRD-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.59
Rot. Bonds4

About O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate

O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate (PubChem CID 167106984) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate.

Molecular Properties

Compound NameO-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate
PubChem CID167106984
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC NameO-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate
SMILESCC(C)C(=S)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O3S2/c1-9(2)12(16)15-8-10-4-6-11(7-5-10)17(3,13)14/h4-7,9H,8H2,1-3H3
InChIKeyVEOQWMXJKURZRD-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate?
The IUPAC name of O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate (CID 167106984) is O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate.
What is the SMILES notation for O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate?
The canonical SMILES for O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate is CC(C)C(=S)OCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate?
The InChIKey is VEOQWMXJKURZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-9(2)12(16)15-8-10-4-6-11(7-5-10)17(3,13)14/h4-7,9H,8H2,1-3H3.
What are the key properties of O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate?
O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate has a molecular weight of 272.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate is sourced from PubChem (CID 167106984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).