2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite

C11H11IS — CID 176935229

IUPAC2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite
SMILESCCc1ccc(C#CSI)c(C)c1
InChIInChI=1S/C11H11IS/c1-3-10-4-5-11(6-7-13-12)9(2)8-10/h4-5,8H,3H2,1-2H3
InChIKeyFIFBISARFIFXFU-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.95
Rot. Bonds1

About 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite

2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite (PubChem CID 176935229) has the molecular formula C11H11IS and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite
PubChem CID176935229
Molecular FormulaC11H11IS
Molecular Weight302.18 g/mol
Exact Mass301.96
IUPAC Name2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite
SMILESCCc1ccc(C#CSI)c(C)c1
InChIInChI=1S/C11H11IS/c1-3-10-4-5-11(6-7-13-12)9(2)8-10/h4-5,8H,3H2,1-2H3
InChIKeyFIFBISARFIFXFU-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.95
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

1-but-1-ynyl-4-ethyl-2-methylbenzene
CID 145401256
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
4-ethyl-1,2-dimethylbenzene;1,4-xylene
CID 142969887
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
CID 169484952
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
1-chloro-4-ethyl-2-methylbenzene;ethane
CID 142121320
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
acetylene;1,4-diethyl-2-methylbenzene;ethane
CID 143147503

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite?
The IUPAC name of 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite (CID 176935229) is 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite is CCc1ccc(C#CSI)c(C)c1.
What is the InChIKey of 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite?
The InChIKey is FIFBISARFIFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IS/c1-3-10-4-5-11(6-7-13-12)9(2)8-10/h4-5,8H,3H2,1-2H3.
What are the key properties of 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite?
2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite has a molecular weight of 302.18 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite is sourced from PubChem (CID 176935229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).