methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate

C19H17NO2S2 — CID 2755381

IUPACmethyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C19H17NO2S2/c1-22-18(21)17(12-20)19(23-13-15-8-4-2-5-9-15)24-14-16-10-6-3-7-11-16/h2-11H,13-14H2,1H3
InChIKeyVMDZMIRQMJSNDP-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.76
Rot. Bonds7

About methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate

methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate (PubChem CID 2755381) has the molecular formula C19H17NO2S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate
PubChem CID2755381
Molecular FormulaC19H17NO2S2
Molecular Weight355.48 g/mol
Exact Mass355.07
IUPAC Namemethyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C19H17NO2S2/c1-22-18(21)17(12-20)19(23-13-15-8-4-2-5-9-15)24-14-16-10-6-3-7-11-16/h2-11H,13-14H2,1H3
InChIKeyVMDZMIRQMJSNDP-UHFFFAOYSA-N
XLogP4.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate (CID 2755381) is methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate is COC(=O)C(C#N)=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate?
The InChIKey is VMDZMIRQMJSNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S2/c1-22-18(21)17(12-20)19(23-13-15-8-4-2-5-9-15)24-14-16-10-6-3-7-11-16/h2-11H,13-14H2,1H3.
What are the key properties of methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate?
methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate has a molecular weight of 355.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(benzylsulfanyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2755381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).