3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene

C10H7F2IS — CID 131060261

IUPAC3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene
SMILESCc1cccc2sc(I)c(C(F)F)c12
InChIInChI=1S/C10H7F2IS/c1-5-3-2-4-6-7(5)8(9(11)12)10(13)14-6/h2-4,9H,1H3
InChIKeyGTIAFRIMSDEVQD-UHFFFAOYSA-N
MW324.13 g/mol
LogP4.75
Rot. Bonds1

About 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene

3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene (PubChem CID 131060261) has the molecular formula C10H7F2IS and a molecular weight of 324.13 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene
PubChem CID131060261
Molecular FormulaC10H7F2IS
Molecular Weight324.13 g/mol
Exact Mass323.93
IUPAC Name3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene
SMILESCc1cccc2sc(I)c(C(F)F)c12
InChIInChI=1S/C10H7F2IS/c1-5-3-2-4-6-7(5)8(9(11)12)10(13)14-6/h2-4,9H,1H3
InChIKeyGTIAFRIMSDEVQD-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-4-iodo-1-benzothiophen-2-amine
CID 130788534
1-methyldibenzothiophene
CID 23839
8-iodo-1-methyldibenzothiophene
CID 149218010
3-(difluoromethyl)-2-iodo-1-benzothiophen-5-amine
CID 130961225
2-iodo-3-methyl-1-benzothiophen-4-amine
CID 130788970
3-fluoro-4-methyl-2-methylsulfanyl-1-benzothiophene
CID 130971332
4-(difluoromethyl)-5-fluoro-3-methyl-1-benzothiophene
CID 130870686
3-chloro-2,4-dimethyl-1-benzothiophene;ethane
CID 143520176
4-iodo-3-methyl-1-benzothiophen-2-ol
CID 130987143
1-bromo-2-(difluoromethyl)-3-methylbenzene
CID 84686328
3-ethoxy-2,4-dimethyl-1-benzothiophene
CID 131169695
2,8-dimethylthieno[3,2-b][1]benzothiole
CID 155307998

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene?
The IUPAC name of 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene (CID 131060261) is 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene.
What is the SMILES notation for 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene?
The canonical SMILES for 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene is Cc1cccc2sc(I)c(C(F)F)c12.
What is the InChIKey of 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene?
The InChIKey is GTIAFRIMSDEVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2IS/c1-5-3-2-4-6-7(5)8(9(11)12)10(13)14-6/h2-4,9H,1H3.
What are the key properties of 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene?
3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene has a molecular weight of 324.13 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene is sourced from PubChem (CID 131060261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).