methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate

C15H10INO2S — CID 91878439

IUPACmethyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C#N)cc2)cc1I
InChIInChI=1S/C15H10INO2S/c1-19-15(18)13-7-6-12(8-14(13)16)20-11-4-2-10(9-17)3-5-11/h2-8H,1H3
InChIKeyHPXVEMBDHJNWTN-UHFFFAOYSA-N
MW395.22 g/mol
LogP4.10
Rot. Bonds3

About methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate

methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate (PubChem CID 91878439) has the molecular formula C15H10INO2S and a molecular weight of 395.22 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate
PubChem CID91878439
Molecular FormulaC15H10INO2S
Molecular Weight395.22 g/mol
Exact Mass394.95
IUPAC Namemethyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C#N)cc2)cc1I
InChIInChI=1S/C15H10INO2S/c1-19-15(18)13-7-6-12(8-14(13)16)20-11-4-2-10(9-17)3-5-11/h2-8H,1H3
InChIKeyHPXVEMBDHJNWTN-UHFFFAOYSA-N
XLogP4.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
methyl 4-(4-hydroxy-3-iodophenyl)sulfanylbenzoate
CID 91879812
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
CID 91878497
4-(4-iodophenyl)sulfanylbenzonitrile
CID 91877786
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate?
The IUPAC name of methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate (CID 91878439) is methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate.
What is the SMILES notation for methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate?
The canonical SMILES for methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate is COC(=O)c1ccc(Sc2ccc(C#N)cc2)cc1I.
What is the InChIKey of methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate?
The InChIKey is HPXVEMBDHJNWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO2S/c1-19-15(18)13-7-6-12(8-14(13)16)20-11-4-2-10(9-17)3-5-11/h2-8H,1H3.
What are the key properties of methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate?
methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate has a molecular weight of 395.22 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate is sourced from PubChem (CID 91878439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).