ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate

C12H15ClO2S — CID 134642626

IUPACethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(CCCCl)c(S)c1
InChIInChI=1S/C12H15ClO2S/c1-2-15-12(14)10-6-5-9(4-3-7-13)11(16)8-10/h5-6,8,16H,2-4,7H2,1H3
InChIKeyJPEHQXYGCGCKDY-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.32
Rot. Bonds5

About ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate

ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate (PubChem CID 134642626) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
PubChem CID134642626
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Nameethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(CCCCl)c(S)c1
InChIInChI=1S/C12H15ClO2S/c1-2-15-12(14)10-6-5-9(4-3-7-13)11(16)8-10/h5-6,8,16H,2-4,7H2,1H3
InChIKeyJPEHQXYGCGCKDY-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-bromo-4-(3-chloropropyl)benzoate
CID 134632858
ethyl 2-(3-chloropropyl)-5-sulfanylbenzoate
CID 134642624
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate
CID 134645353
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
CID 134649178
ethyl 3-amino-4-pentylbenzoate
CID 86672311
ethyl 4-hydrazinyl-3-sulfanylbenzoate
CID 131053628
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
ethyl 3-(dimethylamino)-4-pentylbenzoate
CID 70815277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate?
The IUPAC name of ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate (CID 134642626) is ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate.
What is the SMILES notation for ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate?
The canonical SMILES for ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate is CCOC(=O)c1ccc(CCCCl)c(S)c1.
What is the InChIKey of ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate?
The InChIKey is JPEHQXYGCGCKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-2-15-12(14)10-6-5-9(4-3-7-13)11(16)8-10/h5-6,8,16H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate?
ethyl 4-(3-chloropropyl)-3-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 4-(3-chloropropyl)-3-sulfanylbenzoate is sourced from PubChem (CID 134642626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).