2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile

C13H13NO2S2 — CID 2819095

IUPAC2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCOc1cccc(C(=O)C(C#N)=C(SC)SC)c1
InChIInChI=1S/C13H13NO2S2/c1-16-10-6-4-5-9(7-10)12(15)11(8-14)13(17-2)18-3/h4-7H,1-3H3
InChIKeyFDWJVAMEZPQFCN-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.34
Rot. Bonds5

About 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile

2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile (PubChem CID 2819095) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
PubChem CID2819095
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCOc1cccc(C(=O)C(C#N)=C(SC)SC)c1
InChIInChI=1S/C13H13NO2S2/c1-16-10-6-4-5-9(7-10)12(15)11(8-14)13(17-2)18-3/h4-7H,1-3H3
InChIKeyFDWJVAMEZPQFCN-UHFFFAOYSA-N
XLogP3.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.34
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 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The IUPAC name of 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile (CID 2819095) is 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile.
What is the SMILES notation for 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The canonical SMILES for 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile is COc1cccc(C(=O)C(C#N)=C(SC)SC)c1.
What is the InChIKey of 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The InChIKey is FDWJVAMEZPQFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-16-10-6-4-5-9(7-10)12(15)11(8-14)13(17-2)18-3/h4-7H,1-3H3.
What are the key properties of 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile has a molecular weight of 279.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile is sourced from PubChem (CID 2819095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).