(E)-3-tert-butylsulfanyl-1-iodooct-1-ene

C12H23IS — CID 15323071

IUPAC(E)-3-tert-butylsulfanyl-1-iodooct-1-ene
SMILESCCCCCC(/C=C/I)SC(C)(C)C
InChIInChI=1S/C12H23IS/c1-5-6-7-8-11(9-10-13)14-12(2,3)4/h9-11H,5-8H2,1-4H3/b10-9+
InChIKeyCGPISNMMFNBZII-MDZDMXLPSA-N
MW326.29 g/mol
LogP5.42
Rot. Bonds6

About (E)-3-tert-butylsulfanyl-1-iodooct-1-ene

(E)-3-tert-butylsulfanyl-1-iodooct-1-ene (PubChem CID 15323071) has the molecular formula C12H23IS and a molecular weight of 326.29 g/mol. Its IUPAC name is (E)-3-tert-butylsulfanyl-1-iodooct-1-ene.

Molecular Properties

Compound Name(E)-3-tert-butylsulfanyl-1-iodooct-1-ene
PubChem CID15323071
Molecular FormulaC12H23IS
Molecular Weight326.29 g/mol
Exact Mass326.06
IUPAC Name(E)-3-tert-butylsulfanyl-1-iodooct-1-ene
SMILESCCCCCC(/C=C/I)SC(C)(C)C
InChIInChI=1S/C12H23IS/c1-5-6-7-8-11(9-10-13)14-12(2,3)4/h9-11H,5-8H2,1-4H3/b10-9+
InChIKeyCGPISNMMFNBZII-MDZDMXLPSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.29
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-tert-butylsulfanyl-1-iodooct-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-tert-butylsulfanyl-1-iodooct-1-ene?
The IUPAC name of (E)-3-tert-butylsulfanyl-1-iodooct-1-ene (CID 15323071) is (E)-3-tert-butylsulfanyl-1-iodooct-1-ene.
What is the SMILES notation for (E)-3-tert-butylsulfanyl-1-iodooct-1-ene?
The canonical SMILES for (E)-3-tert-butylsulfanyl-1-iodooct-1-ene is CCCCCC(/C=C/I)SC(C)(C)C.
What is the InChIKey of (E)-3-tert-butylsulfanyl-1-iodooct-1-ene?
The InChIKey is CGPISNMMFNBZII-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H23IS/c1-5-6-7-8-11(9-10-13)14-12(2,3)4/h9-11H,5-8H2,1-4H3/b10-9+.
What are the key properties of (E)-3-tert-butylsulfanyl-1-iodooct-1-ene?
(E)-3-tert-butylsulfanyl-1-iodooct-1-ene has a molecular weight of 326.29 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-tert-butylsulfanyl-1-iodooct-1-ene is sourced from PubChem (CID 15323071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).