7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene

C10H7F2IS — CID 131030950

IUPAC7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene
SMILESCc1csc2c(C(F)F)cc(I)cc12
InChIInChI=1S/C10H7F2IS/c1-5-4-14-9-7(5)2-6(13)3-8(9)10(11)12/h2-4,10H,1H3
InChIKeyNUKMHNMWVUEMRE-UHFFFAOYSA-N
MW324.13 g/mol
LogP4.75
Rot. Bonds1

About 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene

7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene (PubChem CID 131030950) has the molecular formula C10H7F2IS and a molecular weight of 324.13 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene
PubChem CID131030950
Molecular FormulaC10H7F2IS
Molecular Weight324.13 g/mol
Exact Mass323.93
IUPAC Name7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene
SMILESCc1csc2c(C(F)F)cc(I)cc12
InChIInChI=1S/C10H7F2IS/c1-5-4-14-9-7(5)2-6(13)3-8(9)10(11)12/h2-4,10H,1H3
InChIKeyNUKMHNMWVUEMRE-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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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene?
The IUPAC name of 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene (CID 131030950) is 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene.
What is the SMILES notation for 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene?
The canonical SMILES for 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene is Cc1csc2c(C(F)F)cc(I)cc12.
What is the InChIKey of 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene?
The InChIKey is NUKMHNMWVUEMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2IS/c1-5-4-14-9-7(5)2-6(13)3-8(9)10(11)12/h2-4,10H,1H3.
What are the key properties of 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene?
7-(difluoromethyl)-5-iodo-3-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 7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene is sourced from PubChem (CID 131030950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).