3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene

C13H11IO2S2 — CID 164680779

IUPAC3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene
SMILESCc1ccc(S(=O)(=O)/C=C(/I)c2ccsc2)cc1
InChIInChI=1S/C13H11IO2S2/c1-10-2-4-12(5-3-10)18(15,16)9-13(14)11-6-7-17-8-11/h2-9H,1H3/b13-9+
InChIKeyKYPFLGBSKIFEIV-UKTHLTGXSA-N
MW390.27 g/mol
LogP4.26
Rot. Bonds3

About 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene

3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene (PubChem CID 164680779) has the molecular formula C13H11IO2S2 and a molecular weight of 390.27 g/mol. Its IUPAC name is 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene.

Molecular Properties

Compound Name3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene
PubChem CID164680779
Molecular FormulaC13H11IO2S2
Molecular Weight390.27 g/mol
Exact Mass389.92
IUPAC Name3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene
SMILESCc1ccc(S(=O)(=O)/C=C(/I)c2ccsc2)cc1
InChIInChI=1S/C13H11IO2S2/c1-10-2-4-12(5-3-10)18(15,16)9-13(14)11-6-7-17-8-11/h2-9H,1H3/b13-9+
InChIKeyKYPFLGBSKIFEIV-UKTHLTGXSA-N
XLogP4.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene?
The IUPAC name of 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene (CID 164680779) is 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene.
What is the SMILES notation for 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene?
The canonical SMILES for 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene is Cc1ccc(S(=O)(=O)/C=C(/I)c2ccsc2)cc1.
What is the InChIKey of 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene?
The InChIKey is KYPFLGBSKIFEIV-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H11IO2S2/c1-10-2-4-12(5-3-10)18(15,16)9-13(14)11-6-7-17-8-11/h2-9H,1H3/b13-9+.
What are the key properties of 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene?
3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene has a molecular weight of 390.27 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-iodo-2-(4-methylphenyl)sulfonylethenyl]thiophene is sourced from PubChem (CID 164680779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).