2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate

C15H9I2NO5S2 — CID 166724905

IUPAC2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate
SMILESC=CC(=O)OCCOC(=O)/C(C#N)=C1\Sc2c(I)cc(O)c(I)c2S1
InChIInChI=1S/C15H9I2NO5S2/c1-2-10(20)22-3-4-23-14(21)7(6-18)15-24-12-8(16)5-9(19)11(17)13(12)25-15/h2,5,19H,1,3-4H2/b15-7+
InChIKeyOMSCXXZOKZXQRM-VIZOYTHASA-N
MW601.18 g/mol
LogP3.81
Rot. Bonds5

About 2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate

2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate (PubChem CID 166724905) has the molecular formula C15H9I2NO5S2 and a molecular weight of 601.18 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate
PubChem CID166724905
Molecular FormulaC15H9I2NO5S2
Molecular Weight601.18 g/mol
Exact Mass600.80
IUPAC Name2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate
SMILESC=CC(=O)OCCOC(=O)/C(C#N)=C1\Sc2c(I)cc(O)c(I)c2S1
InChIInChI=1S/C15H9I2NO5S2/c1-2-10(20)22-3-4-23-14(21)7(6-18)15-24-12-8(16)5-9(19)11(17)13(12)25-15/h2,5,19H,1,3-4H2/b15-7+
InChIKeyOMSCXXZOKZXQRM-VIZOYTHASA-N
XLogP3.81
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate?
The IUPAC name of 2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate (CID 166724905) is 2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate?
The canonical SMILES for 2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate is C=CC(=O)OCCOC(=O)/C(C#N)=C1\Sc2c(I)cc(O)c(I)c2S1.
What is the InChIKey of 2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate?
The InChIKey is OMSCXXZOKZXQRM-VIZOYTHASA-N. The full InChI is InChI=1S/C15H9I2NO5S2/c1-2-10(20)22-3-4-23-14(21)7(6-18)15-24-12-8(16)5-9(19)11(17)13(12)25-15/h2,5,19H,1,3-4H2/b15-7+.
What are the key properties of 2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate?
2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate has a molecular weight of 601.18 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl (2E)-2-cyano-2-(5-hydroxy-4,7-diiodo-1,3-benzodithiol-2-ylidene)acetate is sourced from PubChem (CID 166724905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).