ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate

C13H17BrO2S — CID 105426834

IUPACethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO2S/c1-4-16-13(15)8-10-5-6-12(11(14)7-10)17-9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyOSVIQZLOUYVPCW-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.06
Rot. Bonds5

About ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate

ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate (PubChem CID 105426834) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate
PubChem CID105426834
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Nameethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO2S/c1-4-16-13(15)8-10-5-6-12(11(14)7-10)17-9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyOSVIQZLOUYVPCW-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
CID 102237207
ethyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134632852
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 84713900
2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
CID 117465435
ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate
CID 89159438
ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
CID 171004231
ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate (CID 105426834) is ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate is CCOC(=O)Cc1ccc(SC(C)C)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate?
The InChIKey is OSVIQZLOUYVPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-4-16-13(15)8-10-5-6-12(11(14)7-10)17-9(2)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate?
ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate has a molecular weight of 317.25 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate is sourced from PubChem (CID 105426834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).