(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C18H16BrNO2S — CID 7505811

IUPAC(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCc2ccccc2C#N)c(C)cc1Br
InChIInChI=1S/C18H16BrNO2S/c1-12-8-17(13(2)7-16(12)19)23-11-18(21)22-10-15-6-4-3-5-14(15)9-20/h3-8H,10-11H2,1-2H3
InChIKeyQMTXCQUODAQXFD-UHFFFAOYSA-N
MW390.30 g/mol
LogP4.77
Rot. Bonds5

About (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7505811) has the molecular formula C18H16BrNO2S and a molecular weight of 390.30 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID7505811
Molecular FormulaC18H16BrNO2S
Molecular Weight390.30 g/mol
Exact Mass389.01
IUPAC Name(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCc2ccccc2C#N)c(C)cc1Br
InChIInChI=1S/C18H16BrNO2S/c1-12-8-17(13(2)7-16(12)19)23-11-18(21)22-10-15-6-4-3-5-14(15)9-20/h3-8H,10-11H2,1-2H3
InChIKeyQMTXCQUODAQXFD-UHFFFAOYSA-N
XLogP4.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 16581774
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 16540034
(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16619608
(2-cyanophenyl)methyl carbamate
CID 66644204
2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
CID 22688304
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 46673767
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967245
(2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592473
(2-cyanophenyl)methyl 2-(2-propan-2-ylphenoxy)acetate
CID 18283031
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
(2-cyanophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7569153

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 7505811) is (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCc2ccccc2C#N)c(C)cc1Br.
What is the InChIKey of (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is QMTXCQUODAQXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2S/c1-12-8-17(13(2)7-16(12)19)23-11-18(21)22-10-15-6-4-3-5-14(15)9-20/h3-8H,10-11H2,1-2H3.
What are the key properties of (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 390.30 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7505811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).