(E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one

C14H11IN2OS — CID 5373220

IUPAC(E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one
SMILESCc1ccnc(S/C=C/C(=O)c2ccc(I)cc2)n1
InChIInChI=1S/C14H11IN2OS/c1-10-6-8-16-14(17-10)19-9-7-13(18)11-2-4-12(15)5-3-11/h2-9H,1H3/b9-7+
InChIKeyVJZLNECEYXRMBE-VQHVLOKHSA-N
MW382.23 g/mol
LogP3.88
Rot. Bonds4

About (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one

(E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one (PubChem CID 5373220) has the molecular formula C14H11IN2OS and a molecular weight of 382.23 g/mol. Its IUPAC name is (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one
PubChem CID5373220
Molecular FormulaC14H11IN2OS
Molecular Weight382.23 g/mol
Exact Mass381.96
IUPAC Name(E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one
SMILESCc1ccnc(S/C=C/C(=O)c2ccc(I)cc2)n1
InChIInChI=1S/C14H11IN2OS/c1-10-6-8-16-14(17-10)19-9-7-13(18)11-2-4-12(15)5-3-11/h2-9H,1H3/b9-7+
InChIKeyVJZLNECEYXRMBE-VQHVLOKHSA-N
XLogP3.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one (CID 5373220) is (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one is Cc1ccnc(S/C=C/C(=O)c2ccc(I)cc2)n1.
What is the InChIKey of (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
The InChIKey is VJZLNECEYXRMBE-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H11IN2OS/c1-10-6-8-16-14(17-10)19-9-7-13(18)11-2-4-12(15)5-3-11/h2-9H,1H3/b9-7+.
What are the key properties of (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
(E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one has a molecular weight of 382.23 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-iodophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 5373220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).