methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate

C11H10ClNO2S — CID 102668383

IUPACmethyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H10ClNO2S/c1-15-11(14)7-16-6-9-3-2-8(5-13)4-10(9)12/h2-4H,6-7H2,1H3
InChIKeyJHAMESOGILRUTJ-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.62
Rot. Bonds4

About methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate

methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate (PubChem CID 102668383) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
PubChem CID102668383
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Namemethyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H10ClNO2S/c1-15-11(14)7-16-6-9-3-2-8(5-13)4-10(9)12/h2-4H,6-7H2,1H3
InChIKeyJHAMESOGILRUTJ-UHFFFAOYSA-N
XLogP2.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 102669016
methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 102668736
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate (CID 102668383) is methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate is COC(=O)CSCc1ccc(C#N)cc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate?
The InChIKey is JHAMESOGILRUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-15-11(14)7-16-6-9-3-2-8(5-13)4-10(9)12/h2-4H,6-7H2,1H3.
What are the key properties of methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate?
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate has a molecular weight of 255.73 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 102668383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).