methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate

C21H21NO2S — CID 4251556

IUPACmethyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1cc(C)cc(CSc2ccc(C)cc2)c1C
InChIInChI=1S/C21H21NO2S/c1-14-5-7-20(8-6-14)25-13-19-10-15(2)9-17(16(19)3)11-18(12-22)21(23)24-4/h5-11H,13H2,1-4H3
InChIKeyGTTANLSGEAOPPQ-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.98
Rot. Bonds5

About methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate

methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate (PubChem CID 4251556) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
PubChem CID4251556
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Namemethyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1cc(C)cc(CSc2ccc(C)cc2)c1C
InChIInChI=1S/C21H21NO2S/c1-14-5-7-20(8-6-14)25-13-19-10-15(2)9-17(16(19)3)11-18(12-22)21(23)24-4/h5-11H,13H2,1-4H3
InChIKeyGTTANLSGEAOPPQ-UHFFFAOYSA-N
XLogP4.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate (CID 4251556) is methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate is COC(=O)C(C#N)=Cc1cc(C)cc(CSc2ccc(C)cc2)c1C.
What is the InChIKey of methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The InChIKey is GTTANLSGEAOPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-14-5-7-20(8-6-14)25-13-19-10-15(2)9-17(16(19)3)11-18(12-22)21(23)24-4/h5-11H,13H2,1-4H3.
What are the key properties of methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate has a molecular weight of 351.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 4251556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).