ethane;methyl 2-(4-bromophenyl)sulfanylacetate

C11H15BrO2S — CID 143770591

IUPACethane;methyl 2-(4-bromophenyl)sulfanylacetate
SMILESCC.COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2S.C2H6/c1-12-9(11)6-13-8-4-2-7(10)3-5-8;1-2/h2-5H,6H2,1H3;1-2H3
InChIKeyCDJATRWSBSZRPA-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.74
Rot. Bonds3

About ethane;methyl 2-(4-bromophenyl)sulfanylacetate

ethane;methyl 2-(4-bromophenyl)sulfanylacetate (PubChem CID 143770591) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is ethane;methyl 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Nameethane;methyl 2-(4-bromophenyl)sulfanylacetate
PubChem CID143770591
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Nameethane;methyl 2-(4-bromophenyl)sulfanylacetate
SMILESCC.COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2S.C2H6/c1-12-9(11)6-13-8-4-2-7(10)3-5-8;1-2/h2-5H,6H2,1H3;1-2H3
InChIKeyCDJATRWSBSZRPA-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
CID 2677913
methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63807676
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 2-[4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809087
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8841514
methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56581084
methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750
1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one
CID 79566888
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
2-(4-bromophenyl)sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 7995383
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
CID 19356368

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of ethane;methyl 2-(4-bromophenyl)sulfanylacetate (CID 143770591) is ethane;methyl 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for ethane;methyl 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for ethane;methyl 2-(4-bromophenyl)sulfanylacetate is CC.COC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of ethane;methyl 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is CDJATRWSBSZRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S.C2H6/c1-12-9(11)6-13-8-4-2-7(10)3-5-8;1-2/h2-5H,6H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-(4-bromophenyl)sulfanylacetate?
ethane;methyl 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 291.21 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 143770591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).