methyl 2-(4-cyanophenyl)sulfanylacetate

C10H9NO2S — CID 43409182

IUPACmethyl 2-(4-cyanophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(C#N)cc1
InChIInChI=1S/C10H9NO2S/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3
InChIKeyJPCWLIGIMUYYOI-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.82
Rot. Bonds3

About methyl 2-(4-cyanophenyl)sulfanylacetate

methyl 2-(4-cyanophenyl)sulfanylacetate (PubChem CID 43409182) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 2-(4-cyanophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-cyanophenyl)sulfanylacetate
PubChem CID43409182
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Namemethyl 2-(4-cyanophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(C#N)cc1
InChIInChI=1S/C10H9NO2S/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3
InChIKeyJPCWLIGIMUYYOI-UHFFFAOYSA-N
XLogP1.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
methyl 2-[4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809087
(4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate
CID 7741385
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63807676
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 111542889
methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 3524598

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-cyanophenyl)sulfanylacetate (CID 43409182) is methyl 2-(4-cyanophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-cyanophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-cyanophenyl)sulfanylacetate is COC(=O)CSc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-(4-cyanophenyl)sulfanylacetate?
The InChIKey is JPCWLIGIMUYYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3.
What are the key properties of methyl 2-(4-cyanophenyl)sulfanylacetate?
methyl 2-(4-cyanophenyl)sulfanylacetate has a molecular weight of 207.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanophenyl)sulfanylacetate is sourced from PubChem (CID 43409182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).