5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde

C11H10O2S — CID 131196044

IUPAC5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1cc2sc(C=O)cc2cc1CO
InChIInChI=1S/C11H10O2S/c1-7-2-11-8(3-9(7)5-12)4-10(6-13)14-11/h2-4,6,12H,5H2,1H3
InChIKeyKNFQKHSFEFRVPJ-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.51
Rot. Bonds2

About 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde

5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131196044) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde
PubChem CID131196044
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1cc2sc(C=O)cc2cc1CO
InChIInChI=1S/C11H10O2S/c1-7-2-11-8(3-9(7)5-12)4-10(6-13)14-11/h2-4,6,12H,5H2,1H3
InChIKeyKNFQKHSFEFRVPJ-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130821284
6-(hydroxymethyl)-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130900261
5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131080789
6-(aminomethyl)-1-benzothiophene-2-carbaldehyde;methanol
CID 143318419
7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131218696
6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131145574
7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130805675
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130854969
5-amino-6-bromo-1-benzothiophene-2-carbaldehyde
CID 131053989
6-ethyl-5-(hydroxymethyl)-1-benzothiophen-2-ol
CID 131197603
2-amino-6-methyl-1-benzothiophene-5-carbaldehyde
CID 131218553

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde (CID 131196044) is 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde is Cc1cc2sc(C=O)cc2cc1CO.
What is the InChIKey of 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is KNFQKHSFEFRVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-7-2-11-8(3-9(7)5-12)4-10(6-13)14-11/h2-4,6,12H,5H2,1H3.
What are the key properties of 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde?
5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 206.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131196044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).