[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate

C16H19BrO3S — CID 998238

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate
SMILESO=C(CSC1CCCCC1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrO3S/c17-13-8-6-12(7-9-13)15(18)10-20-16(19)11-21-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
InChIKeyGSOVRGLMSAREJV-UHFFFAOYSA-N
MW371.30 g/mol
LogP4.24
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate

[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate (PubChem CID 998238) has the molecular formula C16H19BrO3S and a molecular weight of 371.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate
PubChem CID998238
Molecular FormulaC16H19BrO3S
Molecular Weight371.30 g/mol
Exact Mass370.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate
SMILESO=C(CSC1CCCCC1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrO3S/c17-13-8-6-12(7-9-13)15(18)10-20-16(19)11-21-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
InChIKeyGSOVRGLMSAREJV-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate (CID 998238) is [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate is O=C(CSC1CCCCC1)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate?
The InChIKey is GSOVRGLMSAREJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3S/c17-13-8-6-12(7-9-13)15(18)10-20-16(19)11-21-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate has a molecular weight of 371.30 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate is sourced from PubChem (CID 998238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).