(4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate

C15H10BrNO2S — CID 7741385

IUPAC(4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate
SMILESN#Cc1ccc(OC(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H10BrNO2S/c16-12-3-7-14(8-4-12)20-10-15(18)19-13-5-1-11(9-17)2-6-13/h1-8H,10H2
InChIKeyCXSWIHKRHOYVKR-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.02
Rot. Bonds4

About (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate

(4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate (PubChem CID 7741385) has the molecular formula C15H10BrNO2S and a molecular weight of 348.22 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate
PubChem CID7741385
Molecular FormulaC15H10BrNO2S
Molecular Weight348.22 g/mol
Exact Mass346.96
IUPAC Name(4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate
SMILESN#Cc1ccc(OC(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H10BrNO2S/c16-12-3-7-14(8-4-12)20-10-15(18)19-13-5-1-11(9-17)2-6-13/h1-8H,10H2
InChIKeyCXSWIHKRHOYVKR-UHFFFAOYSA-N
XLogP4.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
CID 2677913
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) propanoate
CID 643285
(4-cyanophenyl) 4-bromobutanoate
CID 532372
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
(2S)-2-(4-bromophenyl)-2-(4-cyanophenyl)sulfanylacetamide
CID 95333171

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate (CID 7741385) is (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate is N#Cc1ccc(OC(=O)CSc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is CXSWIHKRHOYVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2S/c16-12-3-7-14(8-4-12)20-10-15(18)19-13-5-1-11(9-17)2-6-13/h1-8H,10H2.
What are the key properties of (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate?
(4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 348.22 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 7741385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).