3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C24H22FNO3SSe — CID 164626839

IUPAC3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCCC[Se]C#N)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C24H22FNO3SSe/c1-16-21(12-17-4-7-19(8-5-17)30(2)28)20-9-6-18(25)13-23(20)22(16)14-24(27)29-10-3-11-31-15-26/h4-9,12-13H,3,10-11,14H2,1-2H3/b21-12-
InChIKeyCILZWXGHDMSOMJ-MTJSOVHGSA-N
MW502.47 g/mol
LogP4.82
Rot. Bonds8

About 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 164626839) has the molecular formula C24H22FNO3SSe and a molecular weight of 502.47 g/mol. Its IUPAC name is 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
PubChem CID164626839
Molecular FormulaC24H22FNO3SSe
Molecular Weight502.47 g/mol
Exact Mass503.05
IUPAC Name3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCCC[Se]C#N)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C24H22FNO3SSe/c1-16-21(12-17-4-7-19(8-5-17)30(2)28)20-9-6-18(25)13-23(20)22(16)14-24(27)29-10-3-11-31-15-26/h4-9,12-13H,3,10-11,14H2,1-2H3/b21-12-
InChIKeyCILZWXGHDMSOMJ-MTJSOVHGSA-N
XLogP4.82
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 164626839) is 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)OCCC[Se]C#N)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is CILZWXGHDMSOMJ-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H22FNO3SSe/c1-16-21(12-17-4-7-19(8-5-17)30(2)28)20-9-6-18(25)13-23(20)22(16)14-24(27)29-10-3-11-31-15-26/h4-9,12-13H,3,10-11,14H2,1-2H3/b21-12-.
What are the key properties of 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 502.47 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 164626839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).