methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate

C16H14N2O2S — CID 103837436

IUPACmethyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1cc(C#N)ccn1
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)9-13-4-2-3-5-14(13)11-21-15-8-12(10-17)6-7-18-15/h2-8H,9,11H2,1H3
InChIKeyMWXKQNRWWQKPAV-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate

methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate (PubChem CID 103837436) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate
PubChem CID103837436
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1cc(C#N)ccn1
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)9-13-4-2-3-5-14(13)11-21-15-8-12(10-17)6-7-18-15/h2-8H,9,11H2,1H3
InChIKeyMWXKQNRWWQKPAV-UHFFFAOYSA-N
XLogP2.96
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
CID 107778903
methyl 2-[2-[(3-cyanophenoxy)methyl]phenyl]acetate
CID 115460593
methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
CID 113314363
methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate
CID 115460884
methyl (E)-3-[(4-cyano-2-pyridinyl)sulfanyl]prop-2-enoate
CID 107778896
2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 107778880
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841
methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832
methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 115460918
methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate
CID 115461043
2-(2-methylbutylsulfanyl)pyridine-4-carbonitrile
CID 103747842
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate (CID 103837436) is methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate is COC(=O)Cc1ccccc1CSc1cc(C#N)ccn1.
What is the InChIKey of methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate?
The InChIKey is MWXKQNRWWQKPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-16(19)9-13-4-2-3-5-14(13)11-21-15-8-12(10-17)6-7-18-15/h2-8H,9,11H2,1H3.
What are the key properties of methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate?
methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate has a molecular weight of 298.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 103837436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).