3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde

C10H7IO2S — CID 130913386

IUPAC3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc2scc(CO)c2cc1I
InChIInChI=1S/C10H7IO2S/c11-9-2-8-7(4-13)5-14-10(8)1-6(9)3-12/h1-3,5,13H,4H2
InChIKeySYFIEXDESJRTQP-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.81
Rot. Bonds2

About 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde

3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde (PubChem CID 130913386) has the molecular formula C10H7IO2S and a molecular weight of 318.14 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde
PubChem CID130913386
Molecular FormulaC10H7IO2S
Molecular Weight318.14 g/mol
Exact Mass317.92
IUPAC Name3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc2scc(CO)c2cc1I
InChIInChI=1S/C10H7IO2S/c11-9-2-8-7(4-13)5-14-10(8)1-6(9)3-12/h1-3,5,13H,4H2
InChIKeySYFIEXDESJRTQP-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.81
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'}

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Related Compounds

6-chloro-5-iodo-1-benzothiophene-3-carbaldehyde
CID 130914419
5-amino-6-iodo-1-benzothiophene-3-carbaldehyde
CID 130816591
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
(5-ethyl-3-iodo-1-benzothiophen-6-yl)methanol
CID 130816909
[6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 130877236
6-(hydroxymethyl)-2-iodo-1-benzothiophene-4-carbaldehyde
CID 130827144
(6-fluoro-1-benzothiophen-3-yl)methanol
CID 71649882
2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid
CID 174463090
(5-nitro-1-benzothiophen-3-yl)methanol
CID 11790454
6-chloro-3-iodo-1-benzothiophene-4-carbaldehyde
CID 131190947
5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131080789
2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde
CID 122681073

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde (CID 130913386) is 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde is O=Cc1cc2scc(CO)c2cc1I.
What is the InChIKey of 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde?
The InChIKey is SYFIEXDESJRTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IO2S/c11-9-2-8-7(4-13)5-14-10(8)1-6(9)3-12/h1-3,5,13H,4H2.
What are the key properties of 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde?
3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde has a molecular weight of 318.14 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 130913386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).