[2-(6-iodohexylsulfanyl)phenyl] acetate

C14H19IO2S — CID 10134234

IUPAC[2-(6-iodohexylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1SCCCCCCI
InChIInChI=1S/C14H19IO2S/c1-12(16)17-13-8-4-5-9-14(13)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyAUPRUOFANHNPGO-UHFFFAOYSA-N
MW378.28 g/mol
LogP4.70
Rot. Bonds8

About [2-(6-iodohexylsulfanyl)phenyl] acetate

[2-(6-iodohexylsulfanyl)phenyl] acetate (PubChem CID 10134234) has the molecular formula C14H19IO2S and a molecular weight of 378.28 g/mol. Its IUPAC name is [2-(6-iodohexylsulfanyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(6-iodohexylsulfanyl)phenyl] acetate
PubChem CID10134234
Molecular FormulaC14H19IO2S
Molecular Weight378.28 g/mol
Exact Mass378.02
IUPAC Name[2-(6-iodohexylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1SCCCCCCI
InChIInChI=1S/C14H19IO2S/c1-12(16)17-13-8-4-5-9-14(13)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyAUPRUOFANHNPGO-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-iodohexylsulfanyl)phenyl] acetate?
The IUPAC name of [2-(6-iodohexylsulfanyl)phenyl] acetate (CID 10134234) is [2-(6-iodohexylsulfanyl)phenyl] acetate.
What is the SMILES notation for [2-(6-iodohexylsulfanyl)phenyl] acetate?
The canonical SMILES for [2-(6-iodohexylsulfanyl)phenyl] acetate is CC(=O)Oc1ccccc1SCCCCCCI.
What is the InChIKey of [2-(6-iodohexylsulfanyl)phenyl] acetate?
The InChIKey is AUPRUOFANHNPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO2S/c1-12(16)17-13-8-4-5-9-14(13)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of [2-(6-iodohexylsulfanyl)phenyl] acetate?
[2-(6-iodohexylsulfanyl)phenyl] acetate has a molecular weight of 378.28 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-iodohexylsulfanyl)phenyl] acetate is sourced from PubChem (CID 10134234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).