5,7-diethyl-3-iodo-1-benzothiophene

C12H13IS — CID 131076013

IUPAC5,7-diethyl-3-iodo-1-benzothiophene
SMILESCCc1cc(CC)c2scc(I)c2c1
InChIInChI=1S/C12H13IS/c1-3-8-5-9(4-2)12-10(6-8)11(13)7-14-12/h5-7H,3-4H2,1-2H3
InChIKeyMWQKZWZLVMOHLS-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.63
Rot. Bonds2

About 5,7-diethyl-3-iodo-1-benzothiophene

5,7-diethyl-3-iodo-1-benzothiophene (PubChem CID 131076013) has the molecular formula C12H13IS and a molecular weight of 316.21 g/mol. Its IUPAC name is 5,7-diethyl-3-iodo-1-benzothiophene.

Molecular Properties

Compound Name5,7-diethyl-3-iodo-1-benzothiophene
PubChem CID131076013
Molecular FormulaC12H13IS
Molecular Weight316.21 g/mol
Exact Mass315.98
IUPAC Name5,7-diethyl-3-iodo-1-benzothiophene
SMILESCCc1cc(CC)c2scc(I)c2c1
InChIInChI=1S/C12H13IS/c1-3-8-5-9(4-2)12-10(6-8)11(13)7-14-12/h5-7H,3-4H2,1-2H3
InChIKeyMWQKZWZLVMOHLS-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.63
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

(7-chloro-3-iodo-1-benzothiophen-5-yl)methanol
CID 131053982
(5-ethyl-3-iodo-1-benzothiophen-6-yl)methanol
CID 130816909
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
3,7-diiodo-1-benzothiophene-5-carbaldehyde
CID 131119245
7-ethyl-1-benzothiophene-3,5-diol
CID 130785990
3-iodo-5,7-dimethyl-1-benzothiophene
CID 131053740
3-(bromomethyl)-6-ethyl-4-iodo-1-benzothiophene
CID 131123886
5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130854642
5-bromo-7-ethyl-3-fluoro-1-benzothiophene
CID 130926140
7-ethyl-3-iodo-1-benzothiophen-6-amine
CID 130839819
5-ethyl-1,2,3-triiodobenzene
CID 70822750
3,7-diiodo-5-methoxy-1-benzothiophene
CID 130866328

Frequently Asked Questions

What is the IUPAC name of 5,7-diethyl-3-iodo-1-benzothiophene?
The IUPAC name of 5,7-diethyl-3-iodo-1-benzothiophene (CID 131076013) is 5,7-diethyl-3-iodo-1-benzothiophene.
What is the SMILES notation for 5,7-diethyl-3-iodo-1-benzothiophene?
The canonical SMILES for 5,7-diethyl-3-iodo-1-benzothiophene is CCc1cc(CC)c2scc(I)c2c1.
What is the InChIKey of 5,7-diethyl-3-iodo-1-benzothiophene?
The InChIKey is MWQKZWZLVMOHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IS/c1-3-8-5-9(4-2)12-10(6-8)11(13)7-14-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 5,7-diethyl-3-iodo-1-benzothiophene?
5,7-diethyl-3-iodo-1-benzothiophene has a molecular weight of 316.21 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethyl-3-iodo-1-benzothiophene is sourced from PubChem (CID 131076013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).