methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate

C19H16N2O2S — CID 132518259

IUPACmethyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate
SMILESCOC(=O)C(C#N)CC(Sc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H16N2O2S/c1-23-19(22)16(13-21)11-18(15-5-3-2-4-6-15)24-17-9-7-14(12-20)8-10-17/h2-10,16,18H,11H2,1H3
InChIKeyOHJOUUHMIGYEKY-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.09
Rot. Bonds6

About methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate

methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate (PubChem CID 132518259) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate
PubChem CID132518259
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Namemethyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate
SMILESCOC(=O)C(C#N)CC(Sc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H16N2O2S/c1-23-19(22)16(13-21)11-18(15-5-3-2-4-6-15)24-17-9-7-14(12-20)8-10-17/h2-10,16,18H,11H2,1H3
InChIKeyOHJOUUHMIGYEKY-UHFFFAOYSA-N
XLogP4.09
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-cyano-2-[3,4-dimethyl-2,5-dioxo-6-(p-tolylsulfanyl)cyclohex-3-en-1-yl]acetate
CID 15956219
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
2-[4-(1-Cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid
CID 21162412
2-[4-(1-Cyanoethyl)phenyl]sulfanyl-2-(4-fluorophenyl)acetic acid
CID 21162418
Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
CID 69980191
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
CID 70865604
2-Ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate
CID 90075787
Methyl 3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 130448328
trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 130448329
trans-methyl (1S,3S)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 130448332
2-Methylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate
CID 134194767
Methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate
CID 139985614

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate?
The IUPAC name of methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate (CID 132518259) is methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate.
What is the SMILES notation for methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate?
The canonical SMILES for methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate is COC(=O)C(C#N)CC(Sc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate?
The InChIKey is OHJOUUHMIGYEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-23-19(22)16(13-21)11-18(15-5-3-2-4-6-15)24-17-9-7-14(12-20)8-10-17/h2-10,16,18H,11H2,1H3.
What are the key properties of methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate?
methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate has a molecular weight of 336.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate is sourced from PubChem (CID 132518259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).