(E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol

C11H13IOS — CID 5368136

IUPAC(E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol
SMILESCS/C=C/CC(O)c1ccc(I)cc1
InChIInChI=1S/C11H13IOS/c1-14-8-2-3-11(13)9-4-6-10(12)7-5-9/h2,4-8,11,13H,3H2,1H3/b8-2+
InChIKeyKHLTYEBYYBZGFW-KRXBUXKQSA-N
MW320.20 g/mol
LogP3.59
Rot. Bonds4

About (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol

(E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol (PubChem CID 5368136) has the molecular formula C11H13IOS and a molecular weight of 320.20 g/mol. Its IUPAC name is (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name(E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol
PubChem CID5368136
Molecular FormulaC11H13IOS
Molecular Weight320.20 g/mol
Exact Mass319.97
IUPAC Name(E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol
SMILESCS/C=C/CC(O)c1ccc(I)cc1
InChIInChI=1S/C11H13IOS/c1-14-8-2-3-11(13)9-4-6-10(12)7-5-9/h2,4-8,11,13H,3H2,1H3/b8-2+
InChIKeyKHLTYEBYYBZGFW-KRXBUXKQSA-N
XLogP3.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol?
The IUPAC name of (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol (CID 5368136) is (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol.
What is the SMILES notation for (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol?
The canonical SMILES for (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol is CS/C=C/CC(O)c1ccc(I)cc1.
What is the InChIKey of (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol?
The InChIKey is KHLTYEBYYBZGFW-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H13IOS/c1-14-8-2-3-11(13)9-4-6-10(12)7-5-9/h2,4-8,11,13H,3H2,1H3/b8-2+.
What are the key properties of (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol?
(E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol has a molecular weight of 320.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-iodophenyl)-4-methylsulfanylbut-3-en-1-ol is sourced from PubChem (CID 5368136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).