ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate

C12H15ClO2S — CID 134645353

IUPACethyl 3-(3-chloropropyl)-5-sulfanylbenzoate
SMILESCCOC(=O)c1cc(S)cc(CCCCl)c1
InChIInChI=1S/C12H15ClO2S/c1-2-15-12(14)10-6-9(4-3-5-13)7-11(16)8-10/h6-8,16H,2-5H2,1H3
InChIKeyWKFYQYQJDVVFGF-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.32
Rot. Bonds5

About ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate

ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate (PubChem CID 134645353) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-(3-chloropropyl)-5-sulfanylbenzoate
PubChem CID134645353
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Nameethyl 3-(3-chloropropyl)-5-sulfanylbenzoate
SMILESCCOC(=O)c1cc(S)cc(CCCCl)c1
InChIInChI=1S/C12H15ClO2S/c1-2-15-12(14)10-6-9(4-3-5-13)7-11(16)8-10/h6-8,16H,2-5H2,1H3
InChIKeyWKFYQYQJDVVFGF-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
CID 134642626
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
ethyl 3-(bromomethyl)-5-(3-bromopropyl)benzoate
CID 134648745
ethyl 2-(3-chloropropyl)-5-sulfanylbenzoate
CID 134642624
ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
CID 134641156
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
CID 134649178
ethyl 3-bromo-5-(3-oxopropyl)benzoate
CID 134632899
ethyl 3,4,5-trichlorobenzoate
CID 14692896

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate?
The IUPAC name of ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate (CID 134645353) is ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate.
What is the SMILES notation for ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate?
The canonical SMILES for ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate is CCOC(=O)c1cc(S)cc(CCCCl)c1.
What is the InChIKey of ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate?
The InChIKey is WKFYQYQJDVVFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-2-15-12(14)10-6-9(4-3-5-13)7-11(16)8-10/h6-8,16H,2-5H2,1H3.
What are the key properties of ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate?
ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate has a molecular weight of 258.77 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate is sourced from PubChem (CID 134645353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).