propan-2-yl 4-(methylsulfanylmethyl)benzoate

C12H16O2S — CID 78907964

IUPACpropan-2-yl 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C12H16O2S/c1-9(2)14-12(13)11-6-4-10(5-7-11)8-15-3/h4-7,9H,8H2,1-3H3
InChIKeyATEKLKDCCGGYNP-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.11
Rot. Bonds4

About propan-2-yl 4-(methylsulfanylmethyl)benzoate

propan-2-yl 4-(methylsulfanylmethyl)benzoate (PubChem CID 78907964) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is propan-2-yl 4-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(methylsulfanylmethyl)benzoate
PubChem CID78907964
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namepropan-2-yl 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C12H16O2S/c1-9(2)14-12(13)11-6-4-10(5-7-11)8-15-3/h4-7,9H,8H2,1-3H3
InChIKeyATEKLKDCCGGYNP-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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propan-2-yl 4-(hydroxymethyl)benzoate
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propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate
CID 82179930
propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate
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propan-2-yl 4-acetylbenzoate
CID 10878303
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
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1-methylsulfanylpropan-2-yl 4-acetylbenzoate
CID 75484511
propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
zinc propan-2-yl 4-hydroxybenzoate
CID 54602710
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(methylsulfanylmethyl)benzoate?
The IUPAC name of propan-2-yl 4-(methylsulfanylmethyl)benzoate (CID 78907964) is propan-2-yl 4-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for propan-2-yl 4-(methylsulfanylmethyl)benzoate?
The canonical SMILES for propan-2-yl 4-(methylsulfanylmethyl)benzoate is CSCc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-(methylsulfanylmethyl)benzoate?
The InChIKey is ATEKLKDCCGGYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(2)14-12(13)11-6-4-10(5-7-11)8-15-3/h4-7,9H,8H2,1-3H3.
What are the key properties of propan-2-yl 4-(methylsulfanylmethyl)benzoate?
propan-2-yl 4-(methylsulfanylmethyl)benzoate has a molecular weight of 224.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 78907964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).