ethyl 5-chloro-2-propylsulfanylbenzoate

C12H15ClO2S — CID 82553574

IUPACethyl 5-chloro-2-propylsulfanylbenzoate
SMILESCCCSc1ccc(Cl)cc1C(=O)OCC
InChIInChI=1S/C12H15ClO2S/c1-3-7-16-11-6-5-9(13)8-10(11)12(14)15-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyVKSARSTVIBBPDG-UHFFFAOYSA-N
MW258.77 g/mol
LogP4.02
Rot. Bonds5

About ethyl 5-chloro-2-propylsulfanylbenzoate

ethyl 5-chloro-2-propylsulfanylbenzoate (PubChem CID 82553574) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is ethyl 5-chloro-2-propylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-propylsulfanylbenzoate
PubChem CID82553574
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Nameethyl 5-chloro-2-propylsulfanylbenzoate
SMILESCCCSc1ccc(Cl)cc1C(=O)OCC
InChIInChI=1S/C12H15ClO2S/c1-3-7-16-11-6-5-9(13)8-10(11)12(14)15-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyVKSARSTVIBBPDG-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate
CID 82553568
ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970
ethyl 5-chloro-2-fluorosulfonylbenzoate
CID 165461101
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
propyl 2,5-dichlorobenzoate
CID 43389536
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-propylsulfanylbenzoate?
The IUPAC name of ethyl 5-chloro-2-propylsulfanylbenzoate (CID 82553574) is ethyl 5-chloro-2-propylsulfanylbenzoate.
What is the SMILES notation for ethyl 5-chloro-2-propylsulfanylbenzoate?
The canonical SMILES for ethyl 5-chloro-2-propylsulfanylbenzoate is CCCSc1ccc(Cl)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-chloro-2-propylsulfanylbenzoate?
The InChIKey is VKSARSTVIBBPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-3-7-16-11-6-5-9(13)8-10(11)12(14)15-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethyl 5-chloro-2-propylsulfanylbenzoate?
ethyl 5-chloro-2-propylsulfanylbenzoate has a molecular weight of 258.77 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-propylsulfanylbenzoate is sourced from PubChem (CID 82553574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).