methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate

C13H18O2S — CID 28888145

IUPACmethyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-10(2)11-4-6-12(7-5-11)16-9-8-13(14)15-3/h4-7,10H,8-9H2,1-3H3
InChIKeySUUUXCGPNSRLLD-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.47
Rot. Bonds5

About methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate

methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate (PubChem CID 28888145) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate
PubChem CID28888145
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namemethyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-10(2)11-4-6-12(7-5-11)16-9-8-13(14)15-3/h4-7,10H,8-9H2,1-3H3
InChIKeySUUUXCGPNSRLLD-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate (CID 28888145) is methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(C(C)C)cc1.
What is the InChIKey of methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate?
The InChIKey is SUUUXCGPNSRLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(2)11-4-6-12(7-5-11)16-9-8-13(14)15-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate?
methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate has a molecular weight of 238.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-propan-2-ylphenyl)sulfanylpropanoate is sourced from PubChem (CID 28888145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).