methyl 2-methyl-2-(4-sulfanylphenyl)propanoate

C11H14O2S — CID 69138846

IUPACmethyl 2-methyl-2-(4-sulfanylphenyl)propanoate
SMILESCOC(=O)C(C)(C)c1ccc(S)cc1
InChIInChI=1S/C11H14O2S/c1-11(2,10(12)13-3)8-4-6-9(14)7-5-8/h4-7,14H,1-3H3
InChIKeyVIHVMDHIZYAWGK-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.43
Rot. Bonds2

About methyl 2-methyl-2-(4-sulfanylphenyl)propanoate

methyl 2-methyl-2-(4-sulfanylphenyl)propanoate (PubChem CID 69138846) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is methyl 2-methyl-2-(4-sulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(4-sulfanylphenyl)propanoate
PubChem CID69138846
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namemethyl 2-methyl-2-(4-sulfanylphenyl)propanoate
SMILESCOC(=O)C(C)(C)c1ccc(S)cc1
InChIInChI=1S/C11H14O2S/c1-11(2,10(12)13-3)8-4-6-9(14)7-5-8/h4-7,14H,1-3H3
InChIKeyVIHVMDHIZYAWGK-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
methyl 2-methyl-2-pyridin-4-ylpropanoate
CID 57421204
methyl 2-methyl-2-[4-(methylaminomethyl)phenyl]propanoate
CID 143449159
ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
CID 142893315
methyl 2-[4-(methoxymethoxy)phenyl]-2-methylpropanoate
CID 172804788
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
CID 91481469
CID 91481469
methyl 2-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 116963053
methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate
CID 141326598
methyl 2-(6-methoxy-3-pyridinyl)-2-methylpropanoate
CID 150017667

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(4-sulfanylphenyl)propanoate?
The IUPAC name of methyl 2-methyl-2-(4-sulfanylphenyl)propanoate (CID 69138846) is methyl 2-methyl-2-(4-sulfanylphenyl)propanoate.
What is the SMILES notation for methyl 2-methyl-2-(4-sulfanylphenyl)propanoate?
The canonical SMILES for methyl 2-methyl-2-(4-sulfanylphenyl)propanoate is COC(=O)C(C)(C)c1ccc(S)cc1.
What is the InChIKey of methyl 2-methyl-2-(4-sulfanylphenyl)propanoate?
The InChIKey is VIHVMDHIZYAWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-11(2,10(12)13-3)8-4-6-9(14)7-5-8/h4-7,14H,1-3H3.
What are the key properties of methyl 2-methyl-2-(4-sulfanylphenyl)propanoate?
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate has a molecular weight of 210.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(4-sulfanylphenyl)propanoate is sourced from PubChem (CID 69138846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).