methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate

C12H12N2O2S2 — CID 88706540

IUPACmethyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/SC)SCc1cccnc1
InChIInChI=1S/C12H12N2O2S2/c1-16-11(15)10(6-13)12(17-2)18-8-9-4-3-5-14-7-9/h3-5,7H,8H2,1-2H3/b12-10-
InChIKeyYEWUGLAKOIAELK-BENRWUELSA-N
MW280.37 g/mol
LogP2.59
Rot. Bonds5

About methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate

methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate (PubChem CID 88706540) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate
PubChem CID88706540
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Namemethyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/SC)SCc1cccnc1
InChIInChI=1S/C12H12N2O2S2/c1-16-11(15)10(6-13)12(17-2)18-8-9-4-3-5-14-7-9/h3-5,7H,8H2,1-2H3/b12-10-
InChIKeyYEWUGLAKOIAELK-BENRWUELSA-N
XLogP2.59
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate
CID 73374399
S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate
CID 88794818
3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3562008
methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
CID 10333674
2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate
CID 11660956
methyl 2-oxo-2-(2-pyridin-3-ylethylamino)acetate
CID 112616794
(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
CID 919634
methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776090
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
1-cyano-N-(2-pyridin-3-ylethyl)formamide
CID 115172568
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate (CID 88706540) is methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate is COC(=O)/C(C#N)=C(/SC)SCc1cccnc1.
What is the InChIKey of methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate?
The InChIKey is YEWUGLAKOIAELK-BENRWUELSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-16-11(15)10(6-13)12(17-2)18-8-9-4-3-5-14-7-9/h3-5,7H,8H2,1-2H3/b12-10-.
What are the key properties of methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate?
methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate has a molecular weight of 280.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate is sourced from PubChem (CID 88706540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).