methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate

C12H12ClNO2S — CID 66114229

IUPACmethyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClNO2S/c1-8(12(15)16-2)7-17-11-4-3-9(6-14)5-10(11)13/h3-5,8H,7H2,1-2H3
InChIKeyPTTBKZSQGXBYKJ-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.11
Rot. Bonds4

About methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate

methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate (PubChem CID 66114229) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
PubChem CID66114229
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Namemethyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClNO2S/c1-8(12(15)16-2)7-17-11-4-3-9(6-14)5-10(11)13/h3-5,8H,7H2,1-2H3
InChIKeyPTTBKZSQGXBYKJ-UHFFFAOYSA-N
XLogP3.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
CID 63088722
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate
CID 23384187
methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
CID 107535760
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
CID 107808913
methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
CID 63092627
methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate
CID 79612805
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
3-chloro-4-(3-chloropropylsulfanyl)benzonitrile
CID 66128692
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate (CID 66114229) is methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate is COC(=O)C(C)CSc1ccc(C#N)cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is PTTBKZSQGXBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c1-8(12(15)16-2)7-17-11-4-3-9(6-14)5-10(11)13/h3-5,8H,7H2,1-2H3.
What are the key properties of methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate?
methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 269.75 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66114229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).