methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate

C10H8FNO2S — CID 135016592

IUPACmethyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate
SMILESCOC(=O)C(F)Sc1ccccc1C#N
InChIInChI=1S/C10H8FNO2S/c1-14-10(13)9(11)15-8-5-3-2-4-7(8)6-12/h2-5,9H,1H3
InChIKeyBFLPMNUCVULUHA-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.12
Rot. Bonds3

About methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate

methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate (PubChem CID 135016592) has the molecular formula C10H8FNO2S and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate
PubChem CID135016592
Molecular FormulaC10H8FNO2S
Molecular Weight225.24 g/mol
Exact Mass225.03
IUPAC Namemethyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate
SMILESCOC(=O)C(F)Sc1ccccc1C#N
InChIInChI=1S/C10H8FNO2S/c1-14-10(13)9(11)15-8-5-3-2-4-7(8)6-12/h2-5,9H,1H3
InChIKeyBFLPMNUCVULUHA-UHFFFAOYSA-N
XLogP2.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Cyano-5-methoxycarbonylmethylsulfanyl-phenylsulfanyl)-acetic acid methyl ester
CID 728891
2-[(4-Cyanophenyl)sulfanyl]acetic acid
CID 23422874
Methyl ({2-cyano-3,5-bis[(2-methoxy-2-oxoethyl)thio]phenyl}thio)acetate
CID 3242625
Methyl 3-[(4-cyanophenyl)sulfanyl]propanoate
CID 43408292
3-[(4-Cyanophenyl)sulfanyl]propanoic acid
CID 22666602
2-(Ethylsulfanyl)benzonitrile
CID 13213856
2-Propylsulfanyl-benzonitrile
CID 19076700
2-Butylsulfanylbenzonitrile
CID 18915795
Methyl 2-[(2-cyano-3-fluorophenyl)sulfanyl]acetate
CID 3309109
Ethyl 2-(2-cyano-4-fluorophenyl)sulfanylacetate
CID 17821634
Methyl 2-(2-cyano-4-fluorophenyl)sulfanylacetate
CID 17821650
Methyl 2-(2-cyano-4-fluorophenyl)sulfanylpropanoate
CID 17821654

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate?
The IUPAC name of methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate (CID 135016592) is methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate.
What is the SMILES notation for methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate?
The canonical SMILES for methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate is COC(=O)C(F)Sc1ccccc1C#N.
What is the InChIKey of methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate?
The InChIKey is BFLPMNUCVULUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2S/c1-14-10(13)9(11)15-8-5-3-2-4-7(8)6-12/h2-5,9H,1H3.
What are the key properties of methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate?
methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate has a molecular weight of 225.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate is sourced from PubChem (CID 135016592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).