ethyl 4-propylsulfanylbenzoate

C12H16O2S — CID 82553757

IUPACethyl 4-propylsulfanylbenzoate
SMILESCCCSc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H16O2S/c1-3-9-15-11-7-5-10(6-8-11)12(13)14-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyGSGSVTJPVQGSMU-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.37
Rot. Bonds5

About ethyl 4-propylsulfanylbenzoate

ethyl 4-propylsulfanylbenzoate (PubChem CID 82553757) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 4-propylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-propylsulfanylbenzoate
PubChem CID82553757
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 4-propylsulfanylbenzoate
SMILESCCCSc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H16O2S/c1-3-9-15-11-7-5-10(6-8-11)12(13)14-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyGSGSVTJPVQGSMU-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
butane;ethyl 4-aminobenzoate
CID 67389405
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 83958397
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121

Frequently Asked Questions

What is the IUPAC name of ethyl 4-propylsulfanylbenzoate?
The IUPAC name of ethyl 4-propylsulfanylbenzoate (CID 82553757) is ethyl 4-propylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-propylsulfanylbenzoate?
The canonical SMILES for ethyl 4-propylsulfanylbenzoate is CCCSc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-propylsulfanylbenzoate?
The InChIKey is GSGSVTJPVQGSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-9-15-11-7-5-10(6-8-11)12(13)14-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 4-propylsulfanylbenzoate?
ethyl 4-propylsulfanylbenzoate has a molecular weight of 224.32 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propylsulfanylbenzoate is sourced from PubChem (CID 82553757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).