[cyano(phenylsulfanyl)methyl] acetate

C10H9NO2S — CID 13068873

IUPAC[cyano(phenylsulfanyl)methyl] acetate
SMILESCC(=O)OC(C#N)Sc1ccccc1
InChIInChI=1S/C10H9NO2S/c1-8(12)13-10(7-11)14-9-5-3-2-4-6-9/h2-6,10H,1H3
InChIKeyIWJAGVRBVKEPCU-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.19
Rot. Bonds3

About [cyano(phenylsulfanyl)methyl] acetate

[cyano(phenylsulfanyl)methyl] acetate (PubChem CID 13068873) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is [cyano(phenylsulfanyl)methyl] acetate.

Molecular Properties

Compound Name[cyano(phenylsulfanyl)methyl] acetate
PubChem CID13068873
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name[cyano(phenylsulfanyl)methyl] acetate
SMILESCC(=O)OC(C#N)Sc1ccccc1
InChIInChI=1S/C10H9NO2S/c1-8(12)13-10(7-11)14-9-5-3-2-4-6-9/h2-6,10H,1H3
InChIKeyIWJAGVRBVKEPCU-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Methyl-4-(phenylthio)butanoate
CID 12718409

Frequently Asked Questions

What is the IUPAC name of [cyano(phenylsulfanyl)methyl] acetate?
The IUPAC name of [cyano(phenylsulfanyl)methyl] acetate (CID 13068873) is [cyano(phenylsulfanyl)methyl] acetate.
What is the SMILES notation for [cyano(phenylsulfanyl)methyl] acetate?
The canonical SMILES for [cyano(phenylsulfanyl)methyl] acetate is CC(=O)OC(C#N)Sc1ccccc1.
What is the InChIKey of [cyano(phenylsulfanyl)methyl] acetate?
The InChIKey is IWJAGVRBVKEPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-8(12)13-10(7-11)14-9-5-3-2-4-6-9/h2-6,10H,1H3.
What are the key properties of [cyano(phenylsulfanyl)methyl] acetate?
[cyano(phenylsulfanyl)methyl] acetate has a molecular weight of 207.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(phenylsulfanyl)methyl] acetate is sourced from PubChem (CID 13068873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).