cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate

C14H18O2S — CID 86888713

IUPACcyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC2CC2)cc1
InChIInChI=1S/C14H18O2S/c1-11-2-6-13(7-3-11)17-9-8-14(15)16-10-12-4-5-12/h2-3,6-7,12H,4-5,8-10H2,1H3
InChIKeyCDJPPXABULFOSN-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.43
Rot. Bonds6

About cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate

cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 86888713) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID86888713
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Namecyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC2CC2)cc1
InChIInChI=1S/C14H18O2S/c1-11-2-6-13(7-3-11)17-9-8-14(15)16-10-12-4-5-12/h2-3,6-7,12H,4-5,8-10H2,1H3
InChIKeyCDJPPXABULFOSN-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583546
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one
CID 66064775
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 119691502
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854948
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate (CID 86888713) is cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC2CC2)cc1.
What is the InChIKey of cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is CDJPPXABULFOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11-2-6-13(7-3-11)17-9-8-14(15)16-10-12-4-5-12/h2-3,6-7,12H,4-5,8-10H2,1H3.
What are the key properties of cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate?
cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 250.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 86888713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).