2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate

C14H18O3S — CID 96520013

IUPAC2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate
SMILESC=C(C)COC(=O)c1ccc([S@@](=O)C(C)C)cc1
InChIInChI=1S/C14H18O3S/c1-10(2)9-17-14(15)12-5-7-13(8-6-12)18(16)11(3)4/h5-8,11H,1,9H2,2-4H3/t18-/m0/s1
InChIKeyWXDWAZYEEJRWCR-SFHVURJKSA-N
MW266.36 g/mol
LogP2.94
Rot. Bonds5

About 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate

2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate (PubChem CID 96520013) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate
PubChem CID96520013
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate
SMILESC=C(C)COC(=O)c1ccc([S@@](=O)C(C)C)cc1
InChIInChI=1S/C14H18O3S/c1-10(2)9-17-14(15)12-5-7-13(8-6-12)18(16)11(3)4/h5-8,11H,1,9H2,2-4H3/t18-/m0/s1
InChIKeyWXDWAZYEEJRWCR-SFHVURJKSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
CID 18122532
(2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate
CID 90843878
(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate
CID 94867556
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802
bis(2-methylprop-2-enyl) pyridine-2,4-dicarboxylate
CID 86807799
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
2-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
CID 82341494
sulfanylmethyl 4-prop-1-en-2-ylbenzoate
CID 129179743
bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate
CID 21349210

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate?
The IUPAC name of 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate (CID 96520013) is 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate.
What is the SMILES notation for 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate?
The canonical SMILES for 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate is C=C(C)COC(=O)c1ccc([S@@](=O)C(C)C)cc1.
What is the InChIKey of 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate?
The InChIKey is WXDWAZYEEJRWCR-SFHVURJKSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(2)9-17-14(15)12-5-7-13(8-6-12)18(16)11(3)4/h5-8,11H,1,9H2,2-4H3/t18-/m0/s1.
What are the key properties of 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate?
2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate has a molecular weight of 266.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 4-[(S)-propan-2-ylsulfinyl]benzoate is sourced from PubChem (CID 96520013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).