1-fluoro-3,4-diiodo-2-methylsulfanylbenzene

C7H5FI2S — CID 131011058

IUPAC1-fluoro-3,4-diiodo-2-methylsulfanylbenzene
SMILESCSc1c(F)ccc(I)c1I
InChIInChI=1S/C7H5FI2S/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3H,1H3
InChIKeyGOIALNSCOVUNMR-UHFFFAOYSA-N
MW393.99 g/mol
LogP3.76
Rot. Bonds1

About 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene

1-fluoro-3,4-diiodo-2-methylsulfanylbenzene (PubChem CID 131011058) has the molecular formula C7H5FI2S and a molecular weight of 393.99 g/mol. Its IUPAC name is 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-fluoro-3,4-diiodo-2-methylsulfanylbenzene
PubChem CID131011058
Molecular FormulaC7H5FI2S
Molecular Weight393.99 g/mol
Exact Mass393.82
IUPAC Name1-fluoro-3,4-diiodo-2-methylsulfanylbenzene
SMILESCSc1c(F)ccc(I)c1I
InChIInChI=1S/C7H5FI2S/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3H,1H3
InChIKeyGOIALNSCOVUNMR-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.99
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,4-difluoro-2-methyl-3-methylsulfanylbenzene
CID 131075154
2-chloro-1,4-difluoro-3-methylsulfanylbenzene
CID 119011938
1,3-diiodo-2-methylsulfanylbenzene
CID 91881136
1,2,3,4-tetraiodobenzene
CID 12465
1-fluoro-2-iodo-3-methylsulfanylbenzene
CID 91881041
3-fluoro-1,2-diiodo-4-methylbenzene
CID 130967572
3-ethyl-1-fluoro-2,4-diiodobenzene
CID 118802109
1,2,3-trifluoro-4-iodobenzene
CID 2779253
1-fluoro-2,3-diiodobenzene
CID 10958978
3-chloro-6-iodo-2-methylsulfanylphenol
CID 171368115
7-fluoro-5-iodo-4-methylsulfanyl-1-benzothiophene
CID 130913449
2-ethyl-1,3-difluoro-4-iodobenzene
CID 149278031

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene?
The IUPAC name of 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene (CID 131011058) is 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene.
What is the SMILES notation for 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene?
The canonical SMILES for 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene is CSc1c(F)ccc(I)c1I.
What is the InChIKey of 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene?
The InChIKey is GOIALNSCOVUNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FI2S/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3H,1H3.
What are the key properties of 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene?
1-fluoro-3,4-diiodo-2-methylsulfanylbenzene has a molecular weight of 393.99 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,4-diiodo-2-methylsulfanylbenzene is sourced from PubChem (CID 131011058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).