methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate

C12H14N2O2S — CID 66114667

IUPACmethyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1ccnc(C#N)c1
InChIInChI=1S/C12H14N2O2S/c1-9(12(15)16-2)7-17-8-10-3-4-14-11(5-10)6-13/h3-5,9H,7-8H2,1-2H3
InChIKeyMUCFGBUKNPHMKC-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.00
Rot. Bonds5

About methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate

methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate (PubChem CID 66114667) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate
PubChem CID66114667
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1ccnc(C#N)c1
InChIInChI=1S/C12H14N2O2S/c1-9(12(15)16-2)7-17-8-10-3-4-14-11(5-10)6-13/h3-5,9H,7-8H2,1-2H3
InChIKeyMUCFGBUKNPHMKC-UHFFFAOYSA-N
XLogP2.00
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
CID 63880745
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
4-(propylsulfanylmethyl)pyridine-2-carbonitrile
CID 63884249
3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57115707
methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63880461
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 115629406
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79829829
2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid
CID 63882556
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79527013
4-[(2-amino-2-methylpropyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81189261
(2-cyano-4-pyridinyl)methylcarbamic acid
CID 126744334

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate (CID 66114667) is methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCc1ccnc(C#N)c1.
What is the InChIKey of methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is MUCFGBUKNPHMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9(12(15)16-2)7-17-8-10-3-4-14-11(5-10)6-13/h3-5,9H,7-8H2,1-2H3.
What are the key properties of methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate?
methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 250.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 66114667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).