3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde

C9H5IOS2 — CID 130901437

IUPAC3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2c(S)cccc2c1I
InChIInChI=1S/C9H5IOS2/c10-8-5-2-1-3-6(12)9(5)13-7(8)4-11/h1-4,12H
InChIKeyPTENHHAIOYIPKS-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.61
Rot. Bonds1

About 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde

3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130901437) has the molecular formula C9H5IOS2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130901437
Molecular FormulaC9H5IOS2
Molecular Weight320.18 g/mol
Exact Mass319.88
IUPAC Name3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2c(S)cccc2c1I
InChIInChI=1S/C9H5IOS2/c10-8-5-2-1-3-6(12)9(5)13-7(8)4-11/h1-4,12H
InChIKeyPTENHHAIOYIPKS-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-iodo-2-methyl-1-benzothiophene-7-thiol
CID 130821468
2-fluoro-3-iodo-1-benzothiophene-7-thiol
CID 130855321
2-fluoro-7-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130854629
2-iodo-3-methyl-1-benzothiophene-7-thiol
CID 130870883
2,6-bis(sulfanyl)benzaldehyde
CID 151971479
(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol
CID 131150724
7-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 82374290
2-bromo-7-iodo-1-benzothiophene-3-carbaldehyde
CID 130885028
2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
CID 131190976
3-nitro-7-sulfanyl-1-benzothiophen-2-ol
CID 130854646
2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
CID 131214236
3-ethyl-7-methyl-1-benzothiophene-2-carbaldehyde
CID 131124494

Frequently Asked Questions

What is the IUPAC name of 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde (CID 130901437) is 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde is O=Cc1sc2c(S)cccc2c1I.
What is the InChIKey of 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is PTENHHAIOYIPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IOS2/c10-8-5-2-1-3-6(12)9(5)13-7(8)4-11/h1-4,12H.
What are the key properties of 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde?
3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 320.18 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130901437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).