1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene

C12H16ClIO2S — CID 21278936

IUPAC1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene
SMILESCC(I)OC(C)OC(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClIO2S/c1-8(14)15-9(2)16-10(3)17-12-6-4-11(13)5-7-12/h4-10H,1-3H3
InChIKeyLZHCYUHOMUFVBB-UHFFFAOYSA-N
MW386.68 g/mol
LogP4.94
Rot. Bonds6

About 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene

1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene (PubChem CID 21278936) has the molecular formula C12H16ClIO2S and a molecular weight of 386.68 g/mol. Its IUPAC name is 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene
PubChem CID21278936
Molecular FormulaC12H16ClIO2S
Molecular Weight386.68 g/mol
Exact Mass385.96
IUPAC Name1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene
SMILESCC(I)OC(C)OC(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClIO2S/c1-8(14)15-9(2)16-10(3)17-12-6-4-11(13)5-7-12/h4-10H,1-3H3
InChIKeyLZHCYUHOMUFVBB-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene?
The IUPAC name of 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene (CID 21278936) is 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene.
What is the SMILES notation for 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene?
The canonical SMILES for 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene is CC(I)OC(C)OC(C)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene?
The InChIKey is LZHCYUHOMUFVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClIO2S/c1-8(14)15-9(2)16-10(3)17-12-6-4-11(13)5-7-12/h4-10H,1-3H3.
What are the key properties of 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene?
1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene has a molecular weight of 386.68 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene is sourced from PubChem (CID 21278936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).