benzyl 2-(4-cyanophenyl)sulfanylacetate

C16H13NO2S — CID 22666601

IUPACbenzyl 2-(4-cyanophenyl)sulfanylacetate
SMILESN#Cc1ccc(SCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H13NO2S/c17-10-13-6-8-15(9-7-13)20-12-16(18)19-11-14-4-2-1-3-5-14/h1-9H,11-12H2
InChIKeyKFFNGTHWRMJGLI-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.39
Rot. Bonds5

About benzyl 2-(4-cyanophenyl)sulfanylacetate

benzyl 2-(4-cyanophenyl)sulfanylacetate (PubChem CID 22666601) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is benzyl 2-(4-cyanophenyl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(4-cyanophenyl)sulfanylacetate
PubChem CID22666601
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Namebenzyl 2-(4-cyanophenyl)sulfanylacetate
SMILESN#Cc1ccc(SCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H13NO2S/c17-10-13-6-8-15(9-7-13)20-12-16(18)19-11-14-4-2-1-3-5-14/h1-9H,11-12H2
InChIKeyKFFNGTHWRMJGLI-UHFFFAOYSA-N
XLogP3.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
benzyl 2-(3-aminophenyl)sulfanylacetate
CID 69441434
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
(4-cyanophenyl)methyl 3-phenoxypropanoate
CID 23856865
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 2-cyanoacetate
CID 560818
benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate
CID 134394988
(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806604
(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133782

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-cyanophenyl)sulfanylacetate?
The IUPAC name of benzyl 2-(4-cyanophenyl)sulfanylacetate (CID 22666601) is benzyl 2-(4-cyanophenyl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(4-cyanophenyl)sulfanylacetate?
The canonical SMILES for benzyl 2-(4-cyanophenyl)sulfanylacetate is N#Cc1ccc(SCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-cyanophenyl)sulfanylacetate?
The InChIKey is KFFNGTHWRMJGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c17-10-13-6-8-15(9-7-13)20-12-16(18)19-11-14-4-2-1-3-5-14/h1-9H,11-12H2.
What are the key properties of benzyl 2-(4-cyanophenyl)sulfanylacetate?
benzyl 2-(4-cyanophenyl)sulfanylacetate has a molecular weight of 283.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-cyanophenyl)sulfanylacetate is sourced from PubChem (CID 22666601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).