ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate

C13H17BrO2S — CID 134644992

IUPACethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(CCCBr)c1SC
InChIInChI=1S/C13H17BrO2S/c1-3-16-13(15)11-8-4-6-10(7-5-9-14)12(11)17-2/h4,6,8H,3,5,7,9H2,1-2H3
InChIKeyCPSSLLUXJYYXMD-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.91
Rot. Bonds6

About ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate

ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate (PubChem CID 134644992) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
PubChem CID134644992
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Nameethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(CCCBr)c1SC
InChIInChI=1S/C13H17BrO2S/c1-3-16-13(15)11-8-4-6-10(7-5-9-14)12(11)17-2/h4,6,8H,3,5,7,9H2,1-2H3
InChIKeyCPSSLLUXJYYXMD-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid
CID 134642602
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 2-bromo-3-(3-chloropropyl)benzoate
CID 134631896
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 2-amino-3-butylbenzoate;N-ethylethanamine
CID 174560042
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate?
The IUPAC name of ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate (CID 134644992) is ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate?
The canonical SMILES for ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate is CCOC(=O)c1cccc(CCCBr)c1SC.
What is the InChIKey of ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate?
The InChIKey is CPSSLLUXJYYXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-3-16-13(15)11-8-4-6-10(7-5-9-14)12(11)17-2/h4,6,8H,3,5,7,9H2,1-2H3.
What are the key properties of ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate?
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate has a molecular weight of 317.25 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate is sourced from PubChem (CID 134644992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).