ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate

C13H16O2S — CID 87118214

IUPACethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C=S)cc1
InChIInChI=1S/C13H16O2S/c1-4-15-12(14)13(2,3)11-7-5-10(9-16)6-8-11/h5-9H,4H2,1-3H3
InChIKeyKAOKAWPQQFUPJV-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.88
Rot. Bonds4

About ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate

ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate (PubChem CID 87118214) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
PubChem CID87118214
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Nameethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C=S)cc1
InChIInChI=1S/C13H16O2S/c1-4-15-12(14)13(2,3)11-7-5-10(9-16)6-8-11/h5-9H,4H2,1-3H3
InChIKeyKAOKAWPQQFUPJV-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
ethyl 2-methyl-2-(6-methyl-3-pyridinyl)propanoate
CID 63158204
ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpropanoate
CID 131732145
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 2-(4-amino-3-hydroxyphenyl)-2-methylpropanoate
CID 171524630
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
CID 105426730
ethyl 2-(3-chloro-4-hydroxyphenyl)-2-methylpropanoate
CID 105426673
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate
CID 175319480
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate (CID 87118214) is ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(C=S)cc1.
What is the InChIKey of ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate?
The InChIKey is KAOKAWPQQFUPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-4-15-12(14)13(2,3)11-7-5-10(9-16)6-8-11/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate?
ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate has a molecular weight of 236.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate is sourced from PubChem (CID 87118214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).