1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene

C12H9IS — CID 132564143

IUPAC1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene
SMILESCCSC#CC#Cc1ccc(I)cc1
InChIInChI=1S/C12H9IS/c1-2-14-10-4-3-5-11-6-8-12(13)9-7-11/h6-9H,2H2,1H3
InChIKeyWLOAZXVYOPMVSK-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.36
Rot. Bonds1

About 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene

1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene (PubChem CID 132564143) has the molecular formula C12H9IS and a molecular weight of 312.18 g/mol. Its IUPAC name is 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene.

Molecular Properties

Compound Name1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene
PubChem CID132564143
Molecular FormulaC12H9IS
Molecular Weight312.18 g/mol
Exact Mass311.95
IUPAC Name1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene
SMILESCCSC#CC#Cc1ccc(I)cc1
InChIInChI=1S/C12H9IS/c1-2-14-10-4-3-5-11-6-8-12(13)9-7-11/h6-9H,2H2,1H3
InChIKeyWLOAZXVYOPMVSK-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzyl methyl disulfide
CID 12779
1-Phenylethanethiol
CID 141850
Benzyl methyl sulfide
CID 13016
(Iodoethynyl)benzene
CID 99382
Allyl(benzyl)sulfide
CID 232030
1-(2-Iodoethynyl)-4-Methylbenzene
CID 10868446
Cinnamyl thiocyanic acid
CID 637819
2-Iodobenzylthio Group
CID 444808
Benzene, [2-(methylthio)ethyl]-
CID 548384
((Ethylthio)methyl)benzene
CID 80431
Benzene, (2-(methylthio)ethenyl)-, (Z)-
CID 5373158
3-Phenylprop-2-ene-1-thiol
CID 10975669

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene?
The IUPAC name of 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene (CID 132564143) is 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene.
What is the SMILES notation for 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene?
The canonical SMILES for 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene is CCSC#CC#Cc1ccc(I)cc1.
What is the InChIKey of 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene?
The InChIKey is WLOAZXVYOPMVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IS/c1-2-14-10-4-3-5-11-6-8-12(13)9-7-11/h6-9H,2H2,1H3.
What are the key properties of 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene?
1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene has a molecular weight of 312.18 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylbuta-1,3-diynyl)-4-iodobenzene is sourced from PubChem (CID 132564143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).