4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene

C10H9IS2 — CID 130821572

IUPAC4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(I)c2c(C)csc2c1
InChIInChI=1S/C10H9IS2/c1-6-5-13-9-4-7(12-2)3-8(11)10(6)9/h3-5H,1-2H3
InChIKeyCMBHPHGRVICPEV-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.54
Rot. Bonds1

About 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene

4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene (PubChem CID 130821572) has the molecular formula C10H9IS2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene
PubChem CID130821572
Molecular FormulaC10H9IS2
Molecular Weight320.22 g/mol
Exact Mass319.92
IUPAC Name4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(I)c2c(C)csc2c1
InChIInChI=1S/C10H9IS2/c1-6-5-13-9-4-7(12-2)3-8(11)10(6)9/h3-5H,1-2H3
InChIKeyCMBHPHGRVICPEV-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-diiodo-3-methyl-1-benzothiophene
CID 131218326
3,6-diiodo-4-methyl-1-benzothiophene
CID 130805281
2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene
CID 139623462
3-iodo-4-methyl-1-benzothiophen-6-amine
CID 130816506
3,4,6-trimethyl-1-benzothiophene
CID 20824554
(6-methylsulfanyl-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 131057348
(4-amino-6-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 130955447
2-fluoro-7-iodo-5-methylsulfanyl-1-benzothiophene
CID 130913448
4-iodo-3-methoxy-6-methyl-1-benzothiophene
CID 130941722
6-(chloromethyl)-4-fluoro-3-methyl-1-benzothiophene
CID 130955998
4-bromo-3-methyl-1-benzothiophen-6-amine
CID 130961025
4-iodo-3,7-dimethyl-1-benzothiophene
CID 131029346

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene?
The IUPAC name of 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene (CID 130821572) is 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene is CSc1cc(I)c2c(C)csc2c1.
What is the InChIKey of 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene?
The InChIKey is CMBHPHGRVICPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IS2/c1-6-5-13-9-4-7(12-2)3-8(11)10(6)9/h3-5H,1-2H3.
What are the key properties of 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene?
4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene has a molecular weight of 320.22 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130821572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).