ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate

C13H16Cl2O2S — CID 83038097

IUPACethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1ccc(Cl)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C13H16Cl2O2S/c1-3-5-12(13(16)17-4-2)18-9-6-7-10(14)11(15)8-9/h6-8,12H,3-5H2,1-2H3
InChIKeySJTHLIYLZULRAL-UHFFFAOYSA-N
MW307.24 g/mol
LogP4.82
Rot. Bonds6

About ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate

ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate (PubChem CID 83038097) has the molecular formula C13H16Cl2O2S and a molecular weight of 307.24 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
PubChem CID83038097
Molecular FormulaC13H16Cl2O2S
Molecular Weight307.24 g/mol
Exact Mass306.02
IUPAC Nameethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1ccc(Cl)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C13H16Cl2O2S/c1-3-5-12(13(16)17-4-2)18-9-6-7-10(14)11(15)8-9/h6-8,12H,3-5H2,1-2H3
InChIKeySJTHLIYLZULRAL-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
ethyl 2-(3,4-dichloroanilino)pentanoate
CID 83037604
ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
CID 83052085
ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689331
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
methyl 2-(4-aminophenyl)sulfanylpentanoate
CID 90180068
2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid
CID 117034590
(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate?
The IUPAC name of ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate (CID 83038097) is ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate?
The canonical SMILES for ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate is CCCC(Sc1ccc(Cl)c(Cl)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate?
The InChIKey is SJTHLIYLZULRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2S/c1-3-5-12(13(16)17-4-2)18-9-6-7-10(14)11(15)8-9/h6-8,12H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate?
ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate has a molecular weight of 307.24 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate is sourced from PubChem (CID 83038097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).